GENERAL INFO

Title: 000153608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 1 N 3
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: -638.885265289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8202 -7.3795 0.1257 7.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1032 -96.8829 -106.6973 -1.5968 0.5626 -0.3391

JOB |

Energies

Energy Value Units
SCF Done: -638.885339019 Eh
Zero-point correction 0.173399 Eh
Thermal correction to Energy 0.185690 Eh
Thermal correction to Enthalpy 0.186634 Eh
Thermal correction to Gibbs Free Energy 0.132471 Eh
Sum of electronic and zero-point Energies -638.711940 Eh
Sum of electronic and thermal Energies -638.699649 Eh
Sum of electronic and thermal Enthalpies -638.698705 Eh
Sum of electronic and thermal Free Energies -638.752868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1569 7.1057 0.0028 7.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4164 -93.3405 -106.7224 7.7222 0.0120 -0.0084

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