GENERAL INFO

Title: 000262234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrO2
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: -434.216477354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2474 2.4563 -0.0001 3.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6681 -60.4335 -71.1871 10.0338 0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -434.216430201 Eh
Zero-point correction 0.123837 Eh
Thermal correction to Energy 0.133601 Eh
Thermal correction to Enthalpy 0.134545 Eh
Thermal correction to Gibbs Free Energy 0.087726 Eh
Sum of electronic and zero-point Energies -434.092593 Eh
Sum of electronic and thermal Energies -434.082829 Eh
Sum of electronic and thermal Enthalpies -434.081885 Eh
Sum of electronic and thermal Free Energies -434.128704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7731 2.8177 0.0001 3.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6065 -58.1494 -71.1878 -10.4707 0.0002 0.0002

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