GENERAL INFO

Title: 000153613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -694.186972853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0788 -6.0913 0.3764 6.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6288 -97.7539 -114.0279 7.7538 0.3397 -0.4778

JOB |

Energies

Energy Value Units
SCF Done: -694.186963280 Eh
Zero-point correction 0.189625 Eh
Thermal correction to Energy 0.203543 Eh
Thermal correction to Enthalpy 0.204487 Eh
Thermal correction to Gibbs Free Energy 0.147076 Eh
Sum of electronic and zero-point Energies -693.997338 Eh
Sum of electronic and thermal Energies -693.983421 Eh
Sum of electronic and thermal Enthalpies -693.982476 Eh
Sum of electronic and thermal Free Energies -694.039887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0961 5.4714 0.0750 6.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1614 -91.0070 -114.0485 4.0979 -0.2970 0.0102

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