GENERAL INFO

Title: 000105395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -512.697574065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0649 -3.7179 -0.3116 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9101 -76.6841 -82.1258 -2.8792 -0.4617 0.9773

JOB |

Energies

Energy Value Units
SCF Done: -512.697576232 Eh
Zero-point correction 0.178678 Eh
Thermal correction to Energy 0.191548 Eh
Thermal correction to Enthalpy 0.192493 Eh
Thermal correction to Gibbs Free Energy 0.137057 Eh
Sum of electronic and zero-point Energies -512.518899 Eh
Sum of electronic and thermal Energies -512.506028 Eh
Sum of electronic and thermal Enthalpies -512.505084 Eh
Sum of electronic and thermal Free Energies -512.560519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1686 2.8491 -0.1597 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9551 -72.5550 -82.2560 0.1069 0.4098 -0.0265

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