GENERAL INFO

Title: 000139541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -476.629119222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5738 -1.1206 -0.1636 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6542 -78.2438 -90.3102 -6.0340 3.2314 1.3249

JOB |

Energies

Energy Value Units
SCF Done: -476.629113827 Eh
Zero-point correction 0.191803 Eh
Thermal correction to Energy 0.202864 Eh
Thermal correction to Enthalpy 0.203808 Eh
Thermal correction to Gibbs Free Energy 0.152858 Eh
Sum of electronic and zero-point Energies -476.437311 Eh
Sum of electronic and thermal Energies -476.426250 Eh
Sum of electronic and thermal Enthalpies -476.425306 Eh
Sum of electronic and thermal Free Energies -476.476256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7457 0.5408 -0.2719 2.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1654 -76.3493 -90.0610 -1.7512 -3.4128 -0.9907

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