GENERAL INFO

Title: 000239308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N2
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: -1534.77404822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6775 0.5519 -2.9655 6.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8115 -112.4364 -113.2116 10.0075 -1.5717 -3.4711

JOB |

Energies

Energy Value Units
SCF Done: -1534.77406053 Eh
Zero-point correction 0.282973 Eh
Thermal correction to Energy 0.302225 Eh
Thermal correction to Enthalpy 0.303169 Eh
Thermal correction to Gibbs Free Energy 0.234250 Eh
Sum of electronic and zero-point Energies -1534.491088 Eh
Sum of electronic and thermal Energies -1534.471836 Eh
Sum of electronic and thermal Enthalpies -1534.470892 Eh
Sum of electronic and thermal Free Energies -1534.539811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8041 1.7148 2.1685 6.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0754 -110.0855 -114.9241 -9.3613 -0.1025 1.4141

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