GENERAL INFO

Title: 000036377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 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: -1188.58448793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2928 -1.7514 -2.9126 5.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7369 -111.9398 -104.5443 -3.6476 -2.6952 -0.8595

JOB |

Energies

Energy Value Units
SCF Done: -1188.58449017 Eh
Zero-point correction 0.305731 Eh
Thermal correction to Energy 0.323909 Eh
Thermal correction to Enthalpy 0.324853 Eh
Thermal correction to Gibbs Free Energy 0.257141 Eh
Sum of electronic and zero-point Energies -1188.278759 Eh
Sum of electronic and thermal Energies -1188.260581 Eh
Sum of electronic and thermal Enthalpies -1188.259637 Eh
Sum of electronic and thermal Free Energies -1188.327349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7538 -2.1945 3.3273 5.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7303 -111.3468 -104.4140 2.5673 -1.6739 0.7102

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