GENERAL INFO

Title: 000144072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Br 1 N 4
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: -847.456869133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5645 3.3868 2.2668 4.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1781 -140.1048 -132.9537 -5.3961 -3.8235 -5.6137

JOB |

Energies

Energy Value Units
SCF Done: -847.456841773 Eh
Zero-point correction 0.227776 Eh
Thermal correction to Energy 0.246982 Eh
Thermal correction to Enthalpy 0.247926 Eh
Thermal correction to Gibbs Free Energy 0.175912 Eh
Sum of electronic and zero-point Energies -847.229066 Eh
Sum of electronic and thermal Energies -847.209860 Eh
Sum of electronic and thermal Enthalpies -847.208916 Eh
Sum of electronic and thermal Free Energies -847.280929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8018 0.1073 -3.9745 4.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4312 -130.0735 -142.6844 0.4140 -13.2103 2.0495

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