GENERAL INFO

Title: 000219642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O
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: -1030.42511563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9040 3.5508 -0.0015 3.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4675 -79.9522 -92.7512 -13.1451 0.0004 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1030.42502370 Eh
Zero-point correction 0.172049 Eh
Thermal correction to Energy 0.184288 Eh
Thermal correction to Enthalpy 0.185232 Eh
Thermal correction to Gibbs Free Energy 0.133655 Eh
Sum of electronic and zero-point Energies -1030.252975 Eh
Sum of electronic and thermal Energies -1030.240736 Eh
Sum of electronic and thermal Enthalpies -1030.239791 Eh
Sum of electronic and thermal Free Energies -1030.291368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3814 3.6444 -0.0015 3.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5993 -74.8345 -92.7503 -13.1965 -0.0007 -0.0066

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