GENERAL INFO

Title: 000107290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -437.582259930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8445 1.1786 -0.0903 4.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4765 -75.1028 -75.4658 -0.2287 -0.3207 5.5770

JOB |

Energies

Energy Value Units
SCF Done: -437.582232300 Eh
Zero-point correction 0.175511 Eh
Thermal correction to Energy 0.186942 Eh
Thermal correction to Enthalpy 0.187886 Eh
Thermal correction to Gibbs Free Energy 0.136677 Eh
Sum of electronic and zero-point Energies -437.406722 Eh
Sum of electronic and thermal Energies -437.395291 Eh
Sum of electronic and thermal Enthalpies -437.394346 Eh
Sum of electronic and thermal Free Energies -437.445555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7960 1.3033 -0.2656 4.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2338 -75.4817 -75.2494 -1.6767 0.0811 5.6523

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