GENERAL INFO

Title: 000264808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrN
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -455.796877311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0674 0.6976 0.3429 5.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3432 -72.1577 -84.8708 -0.8870 0.7878 -0.2754

JOB |

Energies

Energy Value Units
SCF Done: -455.796877676 Eh
Zero-point correction 0.196005 Eh
Thermal correction to Energy 0.207210 Eh
Thermal correction to Enthalpy 0.208154 Eh
Thermal correction to Gibbs Free Energy 0.158212 Eh
Sum of electronic and zero-point Energies -455.600872 Eh
Sum of electronic and thermal Energies -455.589668 Eh
Sum of electronic and thermal Enthalpies -455.588724 Eh
Sum of electronic and thermal Free Energies -455.638665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1042 0.3859 -0.2860 5.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5583 -72.0344 -84.8850 -0.6431 1.1612 0.0395

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