GENERAL INFO

Title: 000114994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 2 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: -1415.98735328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5613 -0.0595 -2.6100 3.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3331 -127.7095 -140.4707 1.0584 4.6720 1.0694

JOB |

Energies

Energy Value Units
SCF Done: -1415.98734906 Eh
Zero-point correction 0.330342 Eh
Thermal correction to Energy 0.351698 Eh
Thermal correction to Enthalpy 0.352643 Eh
Thermal correction to Gibbs Free Energy 0.279129 Eh
Sum of electronic and zero-point Energies -1415.657007 Eh
Sum of electronic and thermal Energies -1415.635651 Eh
Sum of electronic and thermal Enthalpies -1415.634706 Eh
Sum of electronic and thermal Free Energies -1415.708220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5544 -0.1956 -2.6105 3.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4688 -128.0184 -140.9996 -3.9255 -5.5225 -1.4727

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