GENERAL INFO

Title: 000214710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN3O
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: -1240.36792078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7348 1.9037 0.0368 7.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4167 -121.4142 -117.9341 -8.6709 -0.2303 -0.6895

JOB |

Energies

Energy Value Units
SCF Done: -1240.36789436 Eh
Zero-point correction 0.259333 Eh
Thermal correction to Energy 0.274677 Eh
Thermal correction to Enthalpy 0.275621 Eh
Thermal correction to Gibbs Free Energy 0.215236 Eh
Sum of electronic and zero-point Energies -1240.108561 Eh
Sum of electronic and thermal Energies -1240.093218 Eh
Sum of electronic and thermal Enthalpies -1240.092274 Eh
Sum of electronic and thermal Free Energies -1240.152658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7465 -1.8372 -0.2636 7.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3447 -121.2221 -117.9071 8.1125 -0.3537 -0.8727

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