GENERAL INFO

Title: 000049591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 1 N 1 O 2
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: -755.905557672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5821 -2.1094 -0.8875 4.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4750 -117.3007 -111.3105 4.7811 1.0094 2.2050

JOB |

Energies

Energy Value Units
SCF Done: -755.905535624 Eh
Zero-point correction 0.181409 Eh
Thermal correction to Energy 0.195611 Eh
Thermal correction to Enthalpy 0.196555 Eh
Thermal correction to Gibbs Free Energy 0.138224 Eh
Sum of electronic and zero-point Energies -755.724127 Eh
Sum of electronic and thermal Energies -755.709925 Eh
Sum of electronic and thermal Enthalpies -755.708981 Eh
Sum of electronic and thermal Free Energies -755.767312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9468 -1.5687 0.1803 4.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0090 -113.9938 -114.0309 4.9823 -2.5683 3.6834

Report data Creative Commons License
This HTML file Creative Commons License