GENERAL INFO

Title: 000052256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Br 1 N 2 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: -812.398155384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0314 1.2167 -0.1257 2.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7179 -117.6233 -125.2071 19.3223 -1.2389 0.6833

JOB |

Energies

Energy Value Units
SCF Done: -812.398132161 Eh
Zero-point correction 0.220265 Eh
Thermal correction to Energy 0.237091 Eh
Thermal correction to Enthalpy 0.238035 Eh
Thermal correction to Gibbs Free Energy 0.170886 Eh
Sum of electronic and zero-point Energies -812.177867 Eh
Sum of electronic and thermal Energies -812.161041 Eh
Sum of electronic and thermal Enthalpies -812.160097 Eh
Sum of electronic and thermal Free Energies -812.227246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1269 1.0424 -0.1096 2.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2446 -113.8390 -125.1774 18.9353 -0.9897 0.5038

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