GENERAL INFO

Title: 000192611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 1 O 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: -1286.73959781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9231 1.0105 -0.7111 2.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6076 -131.0405 -128.4313 3.0729 -2.1809 -2.8961

JOB |

Energies

Energy Value Units
SCF Done: -1286.73958489 Eh
Zero-point correction 0.334987 Eh
Thermal correction to Energy 0.354476 Eh
Thermal correction to Enthalpy 0.355420 Eh
Thermal correction to Gibbs Free Energy 0.286233 Eh
Sum of electronic and zero-point Energies -1286.404598 Eh
Sum of electronic and thermal Energies -1286.385109 Eh
Sum of electronic and thermal Enthalpies -1286.384165 Eh
Sum of electronic and thermal Free Energies -1286.453352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9488 0.9132 0.7684 2.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7838 -130.7952 -128.8000 -3.3756 -1.8531 2.7805

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