GENERAL INFO

Title: 000292568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN
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: -1055.80426170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0754 -0.5904 3.1874 4.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7189 -95.7000 -100.1013 -6.9177 12.4697 -1.1283

JOB |

Energies

Energy Value Units
SCF Done: -1055.80423710 Eh
Zero-point correction 0.239797 Eh
Thermal correction to Energy 0.254885 Eh
Thermal correction to Enthalpy 0.255829 Eh
Thermal correction to Gibbs Free Energy 0.194175 Eh
Sum of electronic and zero-point Energies -1055.564441 Eh
Sum of electronic and thermal Energies -1055.549352 Eh
Sum of electronic and thermal Enthalpies -1055.548408 Eh
Sum of electronic and thermal Free Energies -1055.610062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6806 2.4942 0.4406 4.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8894 -93.6210 -95.8601 8.6837 5.7367 2.7617

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