GENERAL INFO

Title: 000243171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2O
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: -954.330169503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7451 -7.2783 0.0097 8.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6977 -78.2678 -78.4992 -2.0489 -0.0003 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -954.330108984 Eh
Zero-point correction 0.157685 Eh
Thermal correction to Energy 0.168889 Eh
Thermal correction to Enthalpy 0.169833 Eh
Thermal correction to Gibbs Free Energy 0.119823 Eh
Sum of electronic and zero-point Energies -954.172424 Eh
Sum of electronic and thermal Energies -954.161220 Eh
Sum of electronic and thermal Enthalpies -954.160276 Eh
Sum of electronic and thermal Free Energies -954.210286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2747 6.9804 0.0002 8.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6499 -78.5303 -78.4983 4.3825 0.0008 -0.0003

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