GENERAL INFO

Title: 000264912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O2
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: -1028.19576220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1634 -1.3945 0.7517 1.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0440 -86.9140 -83.6762 7.4984 -1.6876 -9.4587

JOB |

Energies

Energy Value Units
SCF Done: -1028.19576784 Eh
Zero-point correction 0.137484 Eh
Thermal correction to Energy 0.149821 Eh
Thermal correction to Enthalpy 0.150765 Eh
Thermal correction to Gibbs Free Energy 0.097755 Eh
Sum of electronic and zero-point Energies -1028.058283 Eh
Sum of electronic and thermal Energies -1028.045947 Eh
Sum of electronic and thermal Enthalpies -1028.045003 Eh
Sum of electronic and thermal Free Energies -1028.098013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3165 1.3336 0.5924 1.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7050 -84.5244 -84.3261 7.1948 0.9781 10.3994

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