GENERAL INFO

Title: 000295358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClNO2
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: -1209.70581683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3246 0.8211 -1.4607 2.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3106 -111.6115 -121.4565 4.2101 4.6128 1.0404

JOB |

Energies

Energy Value Units
SCF Done: -1209.70581532 Eh
Zero-point correction 0.312806 Eh
Thermal correction to Energy 0.333365 Eh
Thermal correction to Enthalpy 0.334310 Eh
Thermal correction to Gibbs Free Energy 0.260591 Eh
Sum of electronic and zero-point Energies -1209.393009 Eh
Sum of electronic and thermal Energies -1209.372450 Eh
Sum of electronic and thermal Enthalpies -1209.371506 Eh
Sum of electronic and thermal Free Energies -1209.445224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3333 0.7279 -1.5016 2.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6378 -111.2300 -121.4779 4.6750 4.4105 0.4977

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