GENERAL INFO

Title: 000081287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 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: -979.693967744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4960 0.9803 0.0009 4.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3867 -78.8631 -95.0726 0.2914 -0.0021 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -979.693976588 Eh
Zero-point correction 0.227331 Eh
Thermal correction to Energy 0.240135 Eh
Thermal correction to Enthalpy 0.241080 Eh
Thermal correction to Gibbs Free Energy 0.189294 Eh
Sum of electronic and zero-point Energies -979.466646 Eh
Sum of electronic and thermal Energies -979.453841 Eh
Sum of electronic and thermal Enthalpies -979.452897 Eh
Sum of electronic and thermal Free Energies -979.504683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5392 -0.7568 0.0009 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8338 -78.8265 -95.0726 -0.9416 0.0019 0.0029

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