GENERAL INFO

Title: 000035314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 N 1
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: -1441.44806092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3460 -1.3264 1.0744 2.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7587 -122.8071 -98.8756 -3.4846 -1.2232 -5.3099

JOB |

Energies

Energy Value Units
SCF Done: -1441.44804785 Eh
Zero-point correction 0.263855 Eh
Thermal correction to Energy 0.280419 Eh
Thermal correction to Enthalpy 0.281364 Eh
Thermal correction to Gibbs Free Energy 0.215823 Eh
Sum of electronic and zero-point Energies -1441.184193 Eh
Sum of electronic and thermal Energies -1441.167629 Eh
Sum of electronic and thermal Enthalpies -1441.166684 Eh
Sum of electronic and thermal Free Energies -1441.232225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3957 -1.4383 0.7823 2.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4730 -121.9925 -98.8216 -5.6812 0.6606 -5.0453

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