GENERAL INFO

Title: 000213895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrClN2
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: -1083.38937619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1622 6.1989 0.0005 6.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4037 -107.8128 -122.4099 -1.2297 0.0045 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1083.38940653 Eh
Zero-point correction 0.195655 Eh
Thermal correction to Energy 0.210830 Eh
Thermal correction to Enthalpy 0.211774 Eh
Thermal correction to Gibbs Free Energy 0.149949 Eh
Sum of electronic and zero-point Energies -1083.193751 Eh
Sum of electronic and thermal Energies -1083.178577 Eh
Sum of electronic and thermal Enthalpies -1083.177633 Eh
Sum of electronic and thermal Free Energies -1083.239457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8788 -6.1389 0.0005 6.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8112 -99.1612 -122.4098 2.0797 -0.0049 -0.0008

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