GENERAL INFO

Title: 000269159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN
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: -978.520700613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5724 3.1455 -0.0350 4.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2455 -81.5933 -92.3110 -7.9353 0.1236 -0.1670

JOB |

Energies

Energy Value Units
SCF Done: -978.520761595 Eh
Zero-point correction 0.204742 Eh
Thermal correction to Energy 0.218184 Eh
Thermal correction to Enthalpy 0.219128 Eh
Thermal correction to Gibbs Free Energy 0.164760 Eh
Sum of electronic and zero-point Energies -978.316020 Eh
Sum of electronic and thermal Energies -978.302578 Eh
Sum of electronic and thermal Enthalpies -978.301634 Eh
Sum of electronic and thermal Free Energies -978.356002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9156 2.7069 0.0017 4.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5679 -79.6332 -92.3152 5.8383 -0.0003 -0.0006

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