GENERAL INFO

Title: 000268129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN2O3
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: -1336.51497908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1224 -3.3308 -0.1540 5.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0553 -110.9722 -125.0445 10.9717 -9.4636 -4.7767

JOB |

Energies

Energy Value Units
SCF Done: -1336.51497702 Eh
Zero-point correction 0.267482 Eh
Thermal correction to Energy 0.287259 Eh
Thermal correction to Enthalpy 0.288203 Eh
Thermal correction to Gibbs Free Energy 0.216053 Eh
Sum of electronic and zero-point Energies -1336.247495 Eh
Sum of electronic and thermal Energies -1336.227718 Eh
Sum of electronic and thermal Enthalpies -1336.226774 Eh
Sum of electronic and thermal Free Energies -1336.298924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2908 3.1023 0.2728 5.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5046 -112.8365 -123.2478 11.3763 11.1627 5.5750

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