GENERAL INFO

Title: 000072851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -398.327175242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7456 -1.0580 -1.1028 4.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7334 -62.5129 -70.0187 -0.1200 5.1716 -1.8058

JOB |

Energies

Energy Value Units
SCF Done: -398.327150834 Eh
Zero-point correction 0.148118 Eh
Thermal correction to Energy 0.158141 Eh
Thermal correction to Enthalpy 0.159085 Eh
Thermal correction to Gibbs Free Energy 0.110659 Eh
Sum of electronic and zero-point Energies -398.179032 Eh
Sum of electronic and thermal Energies -398.169010 Eh
Sum of electronic and thermal Enthalpies -398.168066 Eh
Sum of electronic and thermal Free Energies -398.216492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7157 0.7993 1.3861 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8862 -61.9893 -70.0013 -0.6007 -6.4482 -0.9322

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