GENERAL INFO

Title: Methyl-bromide_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351637
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: CH3Br
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2614.08055038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5686 -0.0002 -0.0001 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6461 -26.1846 -26.1861 0.0005 -0.0005 -0.0000

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Energies

Energy Value Units
SCF Done: -2614.08055038 Eh
Zero-point correction 0.036923 Eh
Thermal correction to Energy 0.040040 Eh
Thermal correction to Enthalpy 0.040984 Eh
Thermal correction to Gibbs Free Energy 0.011990 Eh
Sum of electronic and zero-point Energies -2614.043627 Eh
Sum of electronic and thermal Energies -2614.040511 Eh
Sum of electronic and thermal Enthalpies -2614.039566 Eh
Sum of electronic and thermal Free Energies -2614.068561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5686 -0.0002 -0.0001 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6461 -26.1846 -26.1861 0.0005 -0.0005 -0.0000

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Energies

Energy Value Units
SCF Done: -2614.08055038 Eh

Energy Value Units
HF -2614.0805504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5686 -0.0002 -0.0001 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6461 -26.1846 -26.1861 0.0005 -0.0005 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2614.08055038 Eh

Energy Value Units
HF -2614.0805504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5686 -0.0002 -0.0001 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6461 -26.1846 -26.1861 0.0005 -0.0005 -0.0000

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2614.08617676 Eh

Energy Value Units
HF -2614.0861768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5216 -0.0002 -0.0002 2.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6220 -26.1258 -26.1273 0.0004 -0.0004 -0.0001

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