GENERAL INFO

Title: 000236001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClN
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: -1017.71063881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5033 -2.5266 4.4373 5.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1548 -92.4489 -98.7310 5.9834 -6.6929 7.8512

JOB |

Energies

Energy Value Units
SCF Done: -1017.71069567 Eh
Zero-point correction 0.229102 Eh
Thermal correction to Energy 0.245479 Eh
Thermal correction to Enthalpy 0.246423 Eh
Thermal correction to Gibbs Free Energy 0.183754 Eh
Sum of electronic and zero-point Energies -1017.481594 Eh
Sum of electronic and thermal Energies -1017.465217 Eh
Sum of electronic and thermal Enthalpies -1017.464272 Eh
Sum of electronic and thermal Free Energies -1017.526942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7760 2.7299 4.5029 5.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8807 -93.9605 -98.9896 7.2454 7.0557 -8.8328

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