GENERAL INFO

Title: 000063764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Br 2 N 2 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: -866.612506148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5728 1.5345 -0.1748 4.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3015 -156.3042 -140.7541 3.5039 0.3939 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -866.612554417 Eh
Zero-point correction 0.265158 Eh
Thermal correction to Energy 0.286316 Eh
Thermal correction to Enthalpy 0.287260 Eh
Thermal correction to Gibbs Free Energy 0.212130 Eh
Sum of electronic and zero-point Energies -866.347397 Eh
Sum of electronic and thermal Energies -866.326238 Eh
Sum of electronic and thermal Enthalpies -866.325294 Eh
Sum of electronic and thermal Free Energies -866.400425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6316 1.3217 0.3124 4.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9078 -156.4365 -141.0755 -3.7920 -0.2038 -2.2847

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