GENERAL INFO

Title: 000017285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 3 N 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: -649.574456616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3399 1.1516 0.0591 2.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1013 -125.2590 -139.6755 -6.3892 -0.2552 1.1007

JOB |

Energies

Energy Value Units
SCF Done: -649.574463647 Eh
Zero-point correction 0.185405 Eh
Thermal correction to Energy 0.202442 Eh
Thermal correction to Enthalpy 0.203386 Eh
Thermal correction to Gibbs Free Energy 0.135515 Eh
Sum of electronic and zero-point Energies -649.389058 Eh
Sum of electronic and thermal Energies -649.372022 Eh
Sum of electronic and thermal Enthalpies -649.371078 Eh
Sum of electronic and thermal Free Energies -649.438949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1073 -1.5376 0.0002 2.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4802 -120.9326 -139.7658 -8.6742 -0.0067 -0.0040

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