GENERAL INFO

Title: 000263369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17BrO2
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: -668.531361586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1911 -4.4490 -1.1647 4.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6678 -94.9168 -112.4082 6.7986 -5.8003 -5.1893

JOB |

Energies

Energy Value Units
SCF Done: -668.531365472 Eh
Zero-point correction 0.271730 Eh
Thermal correction to Energy 0.287658 Eh
Thermal correction to Enthalpy 0.288602 Eh
Thermal correction to Gibbs Free Energy 0.227591 Eh
Sum of electronic and zero-point Energies -668.259635 Eh
Sum of electronic and thermal Energies -668.243707 Eh
Sum of electronic and thermal Enthalpies -668.242763 Eh
Sum of electronic and thermal Free Energies -668.303774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3872 4.1678 -1.3743 4.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3154 -90.1151 -112.7773 -1.0985 5.1487 5.5007

Report data Creative Commons License
This HTML file Creative Commons License