GENERAL INFO

Title: 000074289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 O 1
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: -915.048041699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3325 -3.7694 0.3691 3.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9797 -69.1777 -72.5528 3.4757 0.0886 2.3867

JOB |

Energies

Energy Value Units
SCF Done: -915.048063977 Eh
Zero-point correction 0.131621 Eh
Thermal correction to Energy 0.142129 Eh
Thermal correction to Enthalpy 0.143073 Eh
Thermal correction to Gibbs Free Energy 0.094484 Eh
Sum of electronic and zero-point Energies -914.916443 Eh
Sum of electronic and thermal Energies -914.905935 Eh
Sum of electronic and thermal Enthalpies -914.904991 Eh
Sum of electronic and thermal Free Energies -914.953580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9264 3.6483 0.5334 3.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6543 -67.3095 -72.8384 2.4658 0.4539 -2.3010

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