GENERAL INFO

Title: 000139778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -435.207907639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7559 4.6126 -0.0003 4.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1187 -74.1191 -74.0844 -5.7371 0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -435.207889997 Eh
Zero-point correction 0.132391 Eh
Thermal correction to Energy 0.141663 Eh
Thermal correction to Enthalpy 0.142607 Eh
Thermal correction to Gibbs Free Energy 0.096245 Eh
Sum of electronic and zero-point Energies -435.075499 Eh
Sum of electronic and thermal Energies -435.066227 Eh
Sum of electronic and thermal Enthalpies -435.065283 Eh
Sum of electronic and thermal Free Energies -435.111645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5737 4.4011 0.0003 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9929 -75.1557 -74.0853 9.7290 0.0010 0.0000

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