GENERAL INFO

Title: 000092048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -937.104752062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7646 0.3271 1.4406 2.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0674 -138.2095 -148.4689 3.8170 -7.3463 -0.1207

JOB |

Energies

Energy Value Units
SCF Done: -937.104739172 Eh
Zero-point correction 0.342617 Eh
Thermal correction to Energy 0.363021 Eh
Thermal correction to Enthalpy 0.363965 Eh
Thermal correction to Gibbs Free Energy 0.290585 Eh
Sum of electronic and zero-point Energies -936.762122 Eh
Sum of electronic and thermal Energies -936.741718 Eh
Sum of electronic and thermal Enthalpies -936.740774 Eh
Sum of electronic and thermal Free Energies -936.814154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7692 0.2837 1.4443 2.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0507 -138.0492 -148.4812 2.6823 -8.9836 -0.2720

Report data Creative Commons License
This HTML file Creative Commons License