GENERAL INFO

Title: 000186715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 N 3 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: -791.578846740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3660 -1.1284 0.1256 6.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5975 -123.9066 -115.2382 11.1657 -1.8223 -1.1049

JOB |

Energies

Energy Value Units
SCF Done: -791.578875317 Eh
Zero-point correction 0.227566 Eh
Thermal correction to Energy 0.242098 Eh
Thermal correction to Enthalpy 0.243042 Eh
Thermal correction to Gibbs Free Energy 0.185169 Eh
Sum of electronic and zero-point Energies -791.351309 Eh
Sum of electronic and thermal Energies -791.336778 Eh
Sum of electronic and thermal Enthalpies -791.335833 Eh
Sum of electronic and thermal Free Energies -791.393706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4665 -0.0460 -0.0296 6.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4979 -118.6588 -115.3630 -14.7481 0.9470 -1.8499

Report data Creative Commons License
This HTML file Creative Commons License