GENERAL INFO

Title: 000121594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 1 O 2
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: -434.212200194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4799 -2.7584 1.6490 4.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4358 -58.2916 -72.6299 9.6226 5.4551 1.6796

JOB |

Energies

Energy Value Units
SCF Done: -434.212212690 Eh
Zero-point correction 0.123158 Eh
Thermal correction to Energy 0.132291 Eh
Thermal correction to Enthalpy 0.133235 Eh
Thermal correction to Gibbs Free Energy 0.087913 Eh
Sum of electronic and zero-point Energies -434.089055 Eh
Sum of electronic and thermal Energies -434.079922 Eh
Sum of electronic and thermal Enthalpies -434.078978 Eh
Sum of electronic and thermal Free Energies -434.124299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2555 1.7984 -1.6265 4.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3706 -51.1040 -72.6799 -5.0858 -5.7880 2.6456

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