GENERAL INFO

Title: 000153609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98139
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: -638.886071459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8564 -5.7614 -0.4574 5.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8450 -94.0804 -106.7281 -10.5070 -0.7592 0.3920

JOB |

Energies

Energy Value Units
SCF Done: -638.886067590 Eh
Zero-point correction 0.173378 Eh
Thermal correction to Energy 0.185707 Eh
Thermal correction to Enthalpy 0.186651 Eh
Thermal correction to Gibbs Free Energy 0.132358 Eh
Sum of electronic and zero-point Energies -638.712690 Eh
Sum of electronic and thermal Energies -638.700361 Eh
Sum of electronic and thermal Enthalpies -638.699417 Eh
Sum of electronic and thermal Free Energies -638.753710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9171 5.7700 -0.0459 5.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3502 -94.4581 -106.7121 -17.7222 0.1838 0.1222

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