GENERAL INFO

Title: 000212278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrN5O2
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: -1015.05088197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2519 -7.0232 -0.2330 7.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2675 -131.4839 -136.4001 -10.0237 7.1615 4.2914

JOB |

Energies

Energy Value Units
SCF Done: -1015.05085883 Eh
Zero-point correction 0.252414 Eh
Thermal correction to Energy 0.271213 Eh
Thermal correction to Enthalpy 0.272157 Eh
Thermal correction to Gibbs Free Energy 0.201790 Eh
Sum of electronic and zero-point Energies -1014.798445 Eh
Sum of electronic and thermal Energies -1014.779646 Eh
Sum of electronic and thermal Enthalpies -1014.778702 Eh
Sum of electronic and thermal Free Energies -1014.849069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5185 7.0109 -0.1609 7.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0906 -128.2090 -134.7876 3.1817 -6.0794 1.2107

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