GENERAL INFO

Title: 000236280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2
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: -955.283764918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7588 0.6808 0.0007 2.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2405 -83.1148 -84.4362 -5.8099 0.0023 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -955.283772114 Eh
Zero-point correction 0.165058 Eh
Thermal correction to Energy 0.176560 Eh
Thermal correction to Enthalpy 0.177504 Eh
Thermal correction to Gibbs Free Energy 0.127328 Eh
Sum of electronic and zero-point Energies -955.118714 Eh
Sum of electronic and thermal Energies -955.107212 Eh
Sum of electronic and thermal Enthalpies -955.106268 Eh
Sum of electronic and thermal Free Energies -955.156444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7917 0.5290 0.0007 2.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0891 -82.3733 -84.4369 -5.8114 0.0021 -0.0007

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