GENERAL INFO

Title: 000006856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -549.375338522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9701 0.0014 0.0001 1.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9215 -82.1767 -95.1841 6.5490 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -549.375388903 Eh
Zero-point correction 0.150988 Eh
Thermal correction to Energy 0.161296 Eh
Thermal correction to Enthalpy 0.162240 Eh
Thermal correction to Gibbs Free Energy 0.113794 Eh
Sum of electronic and zero-point Energies -549.224401 Eh
Sum of electronic and thermal Energies -549.214093 Eh
Sum of electronic and thermal Enthalpies -549.213148 Eh
Sum of electronic and thermal Free Energies -549.261595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9389 -0.3525 -0.0001 1.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0840 -80.0578 -95.1848 -5.8583 -0.0001 0.0004

Report data Creative Commons License
This HTML file Creative Commons License