GENERAL INFO

Title: 000269503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O2
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: -990.175292255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1673 -1.7721 -0.9580 2.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0434 -66.1505 -80.5292 9.0919 3.6437 1.2103

JOB |

Energies

Energy Value Units
SCF Done: -990.175280509 Eh
Zero-point correction 0.134483 Eh
Thermal correction to Energy 0.145939 Eh
Thermal correction to Enthalpy 0.146883 Eh
Thermal correction to Gibbs Free Energy 0.096097 Eh
Sum of electronic and zero-point Energies -990.040798 Eh
Sum of electronic and thermal Energies -990.029342 Eh
Sum of electronic and thermal Enthalpies -990.028397 Eh
Sum of electronic and thermal Free Energies -990.079184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 -1.7926 0.8888 2.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2493 -65.9979 -80.2477 -8.4566 3.0554 -1.1320

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