GENERAL INFO

Title: 000287883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrClN2O
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: -1234.57444810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4359 -3.8144 1.5043 4.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1756 -149.4095 -131.3255 7.1424 2.8721 2.1133

JOB |

Energies

Energy Value Units
SCF Done: -1234.57444185 Eh
Zero-point correction 0.207447 Eh
Thermal correction to Energy 0.226492 Eh
Thermal correction to Enthalpy 0.227436 Eh
Thermal correction to Gibbs Free Energy 0.157060 Eh
Sum of electronic and zero-point Energies -1234.366995 Eh
Sum of electronic and thermal Energies -1234.347950 Eh
Sum of electronic and thermal Enthalpies -1234.347006 Eh
Sum of electronic and thermal Free Energies -1234.417382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6742 -4.1486 1.0983 4.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0701 -148.8125 -131.1185 17.3347 1.4693 -0.1212

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