GENERAL INFO

Title: 000096008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 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: -1209.69196261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3155 -3.6146 -0.3866 3.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8916 -119.9059 -116.4721 -13.5467 -1.8132 -1.1051

JOB |

Energies

Energy Value Units
SCF Done: -1209.69191374 Eh
Zero-point correction 0.315006 Eh
Thermal correction to Energy 0.333696 Eh
Thermal correction to Enthalpy 0.334640 Eh
Thermal correction to Gibbs Free Energy 0.264730 Eh
Sum of electronic and zero-point Energies -1209.376908 Eh
Sum of electronic and thermal Energies -1209.358218 Eh
Sum of electronic and thermal Enthalpies -1209.357274 Eh
Sum of electronic and thermal Free Energies -1209.427184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5572 3.6014 -0.1838 3.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4176 -116.8503 -116.3225 -13.2696 1.1990 0.5343

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