GENERAL INFO

Title: 000272146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO
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: -589.795021580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4174 -2.2749 -0.0429 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3104 -79.9849 -100.2547 5.0880 0.9560 3.3955

JOB |

Energies

Energy Value Units
SCF Done: -589.795022855 Eh
Zero-point correction 0.198341 Eh
Thermal correction to Energy 0.212005 Eh
Thermal correction to Enthalpy 0.212949 Eh
Thermal correction to Gibbs Free Energy 0.156533 Eh
Sum of electronic and zero-point Energies -589.596682 Eh
Sum of electronic and thermal Energies -589.583018 Eh
Sum of electronic and thermal Enthalpies -589.582074 Eh
Sum of electronic and thermal Free Energies -589.638490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5706 -2.0962 0.1363 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6032 -80.5878 -100.1397 -8.8365 1.2118 -3.6233

Report data Creative Commons License
This HTML file Creative Commons License