GENERAL INFO

Title: 000141967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Br 1 O 2
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: -668.557385966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8197 1.8159 0.0874 1.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7599 -111.7063 -107.2410 12.2769 0.3647 -0.7619

JOB |

Energies

Energy Value Units
SCF Done: -668.557355034 Eh
Zero-point correction 0.267323 Eh
Thermal correction to Energy 0.284622 Eh
Thermal correction to Enthalpy 0.285566 Eh
Thermal correction to Gibbs Free Energy 0.222204 Eh
Sum of electronic and zero-point Energies -668.290032 Eh
Sum of electronic and thermal Energies -668.272733 Eh
Sum of electronic and thermal Enthalpies -668.271789 Eh
Sum of electronic and thermal Free Energies -668.335151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0448 -1.6984 0.0021 1.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8715 -110.1053 -107.1903 -14.6961 -0.0098 0.0098

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