GENERAL INFO

Title: dnoc_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370222
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H6N2O5
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: -756.045216763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6417 5.5476 -0.0008 6.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8333 -83.8360 -78.0097 -0.0228 -0.0006 -0.0019

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Energies

Energy Value Units
SCF Done: -756.045216763 Eh
Zero-point correction 0.136222 Eh
Thermal correction to Energy 0.148186 Eh
Thermal correction to Enthalpy 0.149130 Eh
Thermal correction to Gibbs Free Energy 0.096986 Eh
Sum of electronic and zero-point Energies -755.908994 Eh
Sum of electronic and thermal Energies -755.897031 Eh
Sum of electronic and thermal Enthalpies -755.896087 Eh
Sum of electronic and thermal Free Energies -755.948231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6417 5.5476 -0.0008 6.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8333 -83.8360 -78.0097 -0.0228 -0.0006 -0.0019

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Energies

Energy Value Units
SCF Done: -756.045216763 Eh

Energy Value Units
HF -756.0452168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6417 5.5476 -0.0008 6.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8333 -83.8360 -78.0097 -0.0228 -0.0006 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -756.045216763 Eh

Energy Value Units
HF -756.0452168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6417 5.5476 -0.0008 6.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8333 -83.8360 -78.0097 -0.0228 -0.0006 -0.0019

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -756.097953155 Eh

Energy Value Units
HF -756.0979532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6914 5.4678 -0.0008 6.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3591 -82.8792 -77.7101 0.0300 -0.0005 -0.0019

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