GENERAL INFO

Title: 000257400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClN2O2
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: -1263.74460417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3661 0.5795 -0.5389 3.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7157 -119.3876 -123.5447 22.0717 -6.1528 0.3516

JOB |

Energies

Energy Value Units
SCF Done: -1263.74459422 Eh
Zero-point correction 0.309942 Eh
Thermal correction to Energy 0.329170 Eh
Thermal correction to Enthalpy 0.330114 Eh
Thermal correction to Gibbs Free Energy 0.258981 Eh
Sum of electronic and zero-point Energies -1263.434653 Eh
Sum of electronic and thermal Energies -1263.415424 Eh
Sum of electronic and thermal Enthalpies -1263.414480 Eh
Sum of electronic and thermal Free Energies -1263.485613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4063 -0.5217 0.2827 3.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0849 -117.2414 -122.9898 -21.9889 -0.4904 0.7586

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