GENERAL INFO

Title: 000154032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 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: -1034.95900796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5268 -2.6637 -1.2835 4.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7240 -92.2068 -98.6203 -7.5465 2.5235 -1.5393

JOB |

Energies

Energy Value Units
SCF Done: -1034.95887297 Eh
Zero-point correction 0.248901 Eh
Thermal correction to Energy 0.261398 Eh
Thermal correction to Enthalpy 0.262342 Eh
Thermal correction to Gibbs Free Energy 0.208787 Eh
Sum of electronic and zero-point Energies -1034.709972 Eh
Sum of electronic and thermal Energies -1034.697475 Eh
Sum of electronic and thermal Enthalpies -1034.696531 Eh
Sum of electronic and thermal Free Energies -1034.750086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6016 2.3771 -1.5983 4.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7167 -91.5889 -99.0008 -6.7700 -2.1298 0.2868

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