GENERAL INFO

Title: 000213763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N2
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: -1494.34858942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9856 -1.3875 0.6774 7.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7995 -108.6712 -103.2071 -0.1486 -7.6456 -1.1002

JOB |

Energies

Energy Value Units
SCF Done: -1494.34858245 Eh
Zero-point correction 0.235715 Eh
Thermal correction to Energy 0.251674 Eh
Thermal correction to Enthalpy 0.252618 Eh
Thermal correction to Gibbs Free Energy 0.189699 Eh
Sum of electronic and zero-point Energies -1494.112867 Eh
Sum of electronic and thermal Energies -1494.096909 Eh
Sum of electronic and thermal Enthalpies -1494.095965 Eh
Sum of electronic and thermal Free Energies -1494.158884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0300 0.7964 -1.0588 7.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4618 -103.5695 -108.7640 6.8417 0.9503 0.3581

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