GENERAL INFO

Title: 000233368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138812
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: -1336.53006605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0721 -0.2783 -0.8639 4.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8806 -106.3938 -125.0507 1.1559 -6.5910 2.1087

JOB |

Energies

Energy Value Units
SCF Done: -1336.52999548 Eh
Zero-point correction 0.269247 Eh
Thermal correction to Energy 0.288874 Eh
Thermal correction to Enthalpy 0.289818 Eh
Thermal correction to Gibbs Free Energy 0.218677 Eh
Sum of electronic and zero-point Energies -1336.260749 Eh
Sum of electronic and thermal Energies -1336.241122 Eh
Sum of electronic and thermal Enthalpies -1336.240177 Eh
Sum of electronic and thermal Free Energies -1336.311319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0858 0.1290 0.8351 4.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6848 -106.4728 -125.3652 2.9808 -6.9057 0.0378

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