GENERAL INFO

Title: 000185571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -590.811933113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9443 -1.5687 1.7081 3.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0802 -94.6319 -108.7773 -7.1835 5.3533 7.5256

JOB |

Energies

Energy Value Units
SCF Done: -590.811900877 Eh
Zero-point correction 0.209882 Eh
Thermal correction to Energy 0.222311 Eh
Thermal correction to Enthalpy 0.223255 Eh
Thermal correction to Gibbs Free Energy 0.169513 Eh
Sum of electronic and zero-point Energies -590.602019 Eh
Sum of electronic and thermal Energies -590.589590 Eh
Sum of electronic and thermal Enthalpies -590.588645 Eh
Sum of electronic and thermal Free Energies -590.642388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6372 0.4473 1.4155 3.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5937 -88.4025 -106.2416 -3.6130 -7.3362 -3.8441

Report data Creative Commons License
This HTML file Creative Commons License