GENERAL INFO

Title: 000151580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 2 N 2
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: -1496.73424640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3320 0.0716 -1.4819 1.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0839 -122.0944 -117.7704 -0.5425 5.5794 0.2399

JOB |

Energies

Energy Value Units
SCF Done: -1496.73425383 Eh
Zero-point correction 0.281350 Eh
Thermal correction to Energy 0.299316 Eh
Thermal correction to Enthalpy 0.300260 Eh
Thermal correction to Gibbs Free Energy 0.231185 Eh
Sum of electronic and zero-point Energies -1496.452904 Eh
Sum of electronic and thermal Energies -1496.434938 Eh
Sum of electronic and thermal Enthalpies -1496.433994 Eh
Sum of electronic and thermal Free Energies -1496.503069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3670 -0.0511 -1.4505 1.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4962 -122.0972 -117.7455 -0.4516 -6.2775 -0.3111

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