GENERAL INFO

Title: 000021585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -435.167994964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4212 -2.3476 0.2615 5.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0727 -67.1066 -75.2764 -6.8293 0.3283 -5.1501

JOB |

Energies

Energy Value Units
SCF Done: -435.167986979 Eh
Zero-point correction 0.130771 Eh
Thermal correction to Energy 0.140736 Eh
Thermal correction to Enthalpy 0.141680 Eh
Thermal correction to Gibbs Free Energy 0.092929 Eh
Sum of electronic and zero-point Energies -435.037216 Eh
Sum of electronic and thermal Energies -435.027251 Eh
Sum of electronic and thermal Enthalpies -435.026307 Eh
Sum of electronic and thermal Free Energies -435.075058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8613 0.7830 -0.0097 5.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2044 -62.0828 -77.3086 3.3725 0.0254 -0.0588

Report data Creative Commons License
This HTML file Creative Commons License