GENERAL INFO

Title: 000247807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrN3O
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: -753.237018520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4247 2.5632 -3.6153 4.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4028 -115.4934 -107.2983 1.5045 -3.3136 -3.5407

JOB |

Energies

Energy Value Units
SCF Done: -753.237011185 Eh
Zero-point correction 0.202785 Eh
Thermal correction to Energy 0.218488 Eh
Thermal correction to Enthalpy 0.219432 Eh
Thermal correction to Gibbs Free Energy 0.156169 Eh
Sum of electronic and zero-point Energies -753.034227 Eh
Sum of electronic and thermal Energies -753.018524 Eh
Sum of electronic and thermal Enthalpies -753.017579 Eh
Sum of electronic and thermal Free Energies -753.080842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3536 4.3809 -0.7112 4.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3742 -104.9615 -116.8829 2.3630 -1.8221 1.3412

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