GENERAL INFO

Title: 000079610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 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: -362.456780529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3581 1.2149 -0.0001 2.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1477 -65.1468 -72.8992 4.0602 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -362.456752395 Eh
Zero-point correction 0.170315 Eh
Thermal correction to Energy 0.181204 Eh
Thermal correction to Enthalpy 0.182148 Eh
Thermal correction to Gibbs Free Energy 0.133320 Eh
Sum of electronic and zero-point Energies -362.286438 Eh
Sum of electronic and thermal Energies -362.275549 Eh
Sum of electronic and thermal Enthalpies -362.274604 Eh
Sum of electronic and thermal Free Energies -362.323433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5935 0.5552 0.0001 2.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6643 -63.0354 -72.8991 -2.0661 0.0005 0.0000

Report data Creative Commons License
This HTML file Creative Commons License