GENERAL INFO

Title: 000285323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O
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: -953.141762977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0238 -3.2695 0.3670 3.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2276 -64.2209 -79.3387 6.1666 -1.7277 -0.3229

JOB |

Energies

Energy Value Units
SCF Done: -953.141760039 Eh
Zero-point correction 0.139103 Eh
Thermal correction to Energy 0.149076 Eh
Thermal correction to Enthalpy 0.150020 Eh
Thermal correction to Gibbs Free Energy 0.103181 Eh
Sum of electronic and zero-point Energies -953.002657 Eh
Sum of electronic and thermal Energies -952.992684 Eh
Sum of electronic and thermal Enthalpies -952.991740 Eh
Sum of electronic and thermal Free Energies -953.038579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3508 3.2465 0.4023 3.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4514 -65.2423 -79.3188 10.3017 1.8691 0.3390

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