GENERAL INFO

Title: 000298467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O
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: -915.072545887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7853 -6.5645 0.0205 7.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1921 -69.9800 -72.4484 -3.4097 0.0061 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -915.072518787 Eh
Zero-point correction 0.130318 Eh
Thermal correction to Energy 0.139907 Eh
Thermal correction to Enthalpy 0.140851 Eh
Thermal correction to Gibbs Free Energy 0.094267 Eh
Sum of electronic and zero-point Energies -914.942201 Eh
Sum of electronic and thermal Energies -914.932612 Eh
Sum of electronic and thermal Enthalpies -914.931668 Eh
Sum of electronic and thermal Free Energies -914.978252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0479 6.4059 0.0002 7.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0702 -70.0312 -72.4480 5.8096 0.0013 -0.0003

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