GENERAL INFO

Title: 000226578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O3
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: -1335.32155562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3999 6.2087 0.0968 6.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4791 -125.7288 -123.6728 6.4653 -4.8423 1.4191

JOB |

Energies

Energy Value Units
SCF Done: -1335.32151073 Eh
Zero-point correction 0.244334 Eh
Thermal correction to Energy 0.263382 Eh
Thermal correction to Enthalpy 0.264327 Eh
Thermal correction to Gibbs Free Energy 0.194475 Eh
Sum of electronic and zero-point Energies -1335.077176 Eh
Sum of electronic and thermal Energies -1335.058128 Eh
Sum of electronic and thermal Enthalpies -1335.057184 Eh
Sum of electronic and thermal Free Energies -1335.127036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0750 6.2737 -0.0343 6.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5604 -124.0752 -123.8842 6.4151 -4.6736 1.3381

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