GENERAL INFO

Title: 000016896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -359.087646386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6928 -1.6096 -0.0001 3.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0956 -56.8672 -65.9091 7.2163 0.0004 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -359.087655567 Eh
Zero-point correction 0.119226 Eh
Thermal correction to Energy 0.128092 Eh
Thermal correction to Enthalpy 0.129036 Eh
Thermal correction to Gibbs Free Energy 0.084599 Eh
Sum of electronic and zero-point Energies -358.968430 Eh
Sum of electronic and thermal Energies -358.959564 Eh
Sum of electronic and thermal Enthalpies -358.958620 Eh
Sum of electronic and thermal Free Energies -359.003056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5995 1.7561 -0.0001 3.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8092 -56.4441 -65.9085 8.3306 -0.0006 0.0008

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