GENERAL INFO

Title: 000078786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 O 1
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: -512.501917607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6270 -1.0081 0.0003 3.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0200 -76.0726 -90.2814 -8.7856 0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -512.501941377 Eh
Zero-point correction 0.166181 Eh
Thermal correction to Energy 0.177410 Eh
Thermal correction to Enthalpy 0.178355 Eh
Thermal correction to Gibbs Free Energy 0.127906 Eh
Sum of electronic and zero-point Energies -512.335760 Eh
Sum of electronic and thermal Energies -512.324531 Eh
Sum of electronic and thermal Enthalpies -512.323587 Eh
Sum of electronic and thermal Free Energies -512.374035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5634 -1.2154 0.0003 3.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6809 -75.3498 -90.2812 -9.3489 0.0017 -0.0002

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