GENERAL INFO

Title: Methyl-bromide_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351638
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

JOB |

Energies

Energy Value Units
SCF Done: -2614.07547252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0442 -0.0000 -0.0000 2.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2101 -26.1435 -26.1435 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2614.07547252 Eh
Zero-point correction 0.036935 Eh
Thermal correction to Energy 0.040044 Eh
Thermal correction to Enthalpy 0.040988 Eh
Thermal correction to Gibbs Free Energy 0.012015 Eh
Sum of electronic and zero-point Energies -2614.038537 Eh
Sum of electronic and thermal Energies -2614.035429 Eh
Sum of electronic and thermal Enthalpies -2614.034485 Eh
Sum of electronic and thermal Free Energies -2614.063457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0442 -0.0000 -0.0000 2.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2101 -26.1435 -26.1435 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2614.07547252 Eh

Energy Value Units
HF -2614.0754725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0442 -0.0000 -0.0000 2.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2101 -26.1435 -26.1435 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2614.07547252 Eh

Energy Value Units
HF -2614.0754725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0442 -0.0000 -0.0000 2.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2101 -26.1435 -26.1435 -0.0000 0.0000 -0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2614.08130511 Eh

Energy Value Units
HF -2614.0813051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9515 -0.0000 -0.0000 1.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2619 -26.0785 -26.0785 -0.0000 0.0000 -0.0000

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