GENERAL INFO

Title: 000085141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54463
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: -359.071502110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5644 1.0749 1.7349 3.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8606 -56.3899 -66.9871 5.7861 -5.1192 -2.1973

JOB |

Energies

Energy Value Units
SCF Done: -359.071524658 Eh
Zero-point correction 0.119719 Eh
Thermal correction to Energy 0.127611 Eh
Thermal correction to Enthalpy 0.128555 Eh
Thermal correction to Gibbs Free Energy 0.085817 Eh
Sum of electronic and zero-point Energies -358.951806 Eh
Sum of electronic and thermal Energies -358.943914 Eh
Sum of electronic and thermal Enthalpies -358.942970 Eh
Sum of electronic and thermal Free Energies -358.985707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7892 0.3361 -1.6879 3.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8613 -52.9890 -67.0866 -4.5904 -5.7286 2.9438

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