GENERAL INFO

Title: 000130054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 3 O 2
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: -1317.87624077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7501 9.1845 -0.5121 9.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8819 -128.0164 -124.0204 -6.5066 -4.0901 -1.9735

JOB |

Energies

Energy Value Units
SCF Done: -1317.87624783 Eh
Zero-point correction 0.307152 Eh
Thermal correction to Energy 0.325602 Eh
Thermal correction to Enthalpy 0.326546 Eh
Thermal correction to Gibbs Free Energy 0.259127 Eh
Sum of electronic and zero-point Energies -1317.569096 Eh
Sum of electronic and thermal Energies -1317.550646 Eh
Sum of electronic and thermal Enthalpies -1317.549702 Eh
Sum of electronic and thermal Free Energies -1317.617121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2728 9.3281 -0.0125 9.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3441 -125.7158 -124.4121 -5.7840 -4.2558 -1.9556

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