GENERAL INFO

Title: 000008236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5439
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: -915.098141345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6471 2.4853 -0.0003 2.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0573 -69.2795 -75.5678 14.0338 -0.0021 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -915.098135397 Eh
Zero-point correction 0.132399 Eh
Thermal correction to Energy 0.142507 Eh
Thermal correction to Enthalpy 0.143451 Eh
Thermal correction to Gibbs Free Energy 0.096108 Eh
Sum of electronic and zero-point Energies -914.965736 Eh
Sum of electronic and thermal Energies -914.955629 Eh
Sum of electronic and thermal Enthalpies -914.954685 Eh
Sum of electronic and thermal Free Energies -915.002027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 2.5203 0.0003 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8092 -69.0573 -75.5672 -14.6668 -0.0021 0.0010

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