GENERAL INFO

Title: 000291531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4BrClN2O
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: -964.696482567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0894 -0.8968 0.0031 6.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4555 -98.5875 -91.8632 0.1427 0.0011 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -964.696451959 Eh
Zero-point correction 0.105193 Eh
Thermal correction to Energy 0.115752 Eh
Thermal correction to Enthalpy 0.116696 Eh
Thermal correction to Gibbs Free Energy 0.067225 Eh
Sum of electronic and zero-point Energies -964.591259 Eh
Sum of electronic and thermal Energies -964.580700 Eh
Sum of electronic and thermal Enthalpies -964.579755 Eh
Sum of electronic and thermal Free Energies -964.629227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1441 0.3652 0.0016 6.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5308 -98.3742 -91.8638 1.3624 0.0010 -0.0071

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