GENERAL INFO

Title: 000211081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2
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: -1569.23358892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4682 -110.6322 -122.7008 -20.9731 0.0847 -0.3012

JOB |

Energies

Energy Value Units
SCF Done: -1569.23363172 Eh
Zero-point correction 0.221192 Eh
Thermal correction to Energy 0.238630 Eh
Thermal correction to Enthalpy 0.239574 Eh
Thermal correction to Gibbs Free Energy 0.172919 Eh
Sum of electronic and zero-point Energies -1569.012440 Eh
Sum of electronic and thermal Energies -1568.995002 Eh
Sum of electronic and thermal Enthalpies -1568.994057 Eh
Sum of electronic and thermal Free Energies -1569.060712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2640 -106.8324 -122.7014 20.1764 -0.0020 0.0016

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