GENERAL INFO

Title: 000063313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Br 2 N 4 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: -1087.94489582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0197 -0.8506 0.3971 2.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4159 -165.4482 -170.9446 14.6714 6.4291 8.9185

JOB |

Energies

Energy Value Units
SCF Done: -1087.94492423 Eh
Zero-point correction 0.264716 Eh
Thermal correction to Energy 0.287142 Eh
Thermal correction to Enthalpy 0.288087 Eh
Thermal correction to Gibbs Free Energy 0.207879 Eh
Sum of electronic and zero-point Energies -1087.680208 Eh
Sum of electronic and thermal Energies -1087.657782 Eh
Sum of electronic and thermal Enthalpies -1087.656838 Eh
Sum of electronic and thermal Free Energies -1087.737045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8420 1.2512 0.0547 2.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0485 -164.4135 -165.9495 14.1661 -7.3983 -11.9187

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