GENERAL INFO

Title: 000007236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 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: -283.944235973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4989 1.1179 0.0001 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8410 -51.2287 -60.6444 2.8586 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -283.944235709 Eh
Zero-point correction 0.115935 Eh
Thermal correction to Energy 0.123427 Eh
Thermal correction to Enthalpy 0.124371 Eh
Thermal correction to Gibbs Free Energy 0.082964 Eh
Sum of electronic and zero-point Energies -283.828301 Eh
Sum of electronic and thermal Energies -283.820808 Eh
Sum of electronic and thermal Enthalpies -283.819864 Eh
Sum of electronic and thermal Free Energies -283.861272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8021 0.4983 0.0001 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1471 -49.5762 -60.6444 0.6554 -0.0002 0.0001

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