GENERAL INFO

Title: 000216554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl2N2
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: -1571.64138482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6148 0.5474 3.4624 5.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6606 -125.4417 -115.3569 -7.9517 1.1452 -1.2696

JOB |

Energies

Energy Value Units
SCF Done: -1571.64143166 Eh
Zero-point correction 0.268008 Eh
Thermal correction to Energy 0.286361 Eh
Thermal correction to Enthalpy 0.287305 Eh
Thermal correction to Gibbs Free Energy 0.219566 Eh
Sum of electronic and zero-point Energies -1571.373424 Eh
Sum of electronic and thermal Energies -1571.355071 Eh
Sum of electronic and thermal Enthalpies -1571.354127 Eh
Sum of electronic and thermal Free Energies -1571.421866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0720 1.9754 2.2066 5.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1945 -120.9298 -118.5637 -6.5183 6.5407 3.9743

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