GENERAL INFO

Title: 000276761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174492
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: -990.177542227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9949 1.2256 -0.9089 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4556 -71.4367 -80.6839 6.9456 -2.4924 -1.0635

JOB |

Energies

Energy Value Units
SCF Done: -990.177546848 Eh
Zero-point correction 0.134665 Eh
Thermal correction to Energy 0.146057 Eh
Thermal correction to Enthalpy 0.147001 Eh
Thermal correction to Gibbs Free Energy 0.096533 Eh
Sum of electronic and zero-point Energies -990.042882 Eh
Sum of electronic and thermal Energies -990.031490 Eh
Sum of electronic and thermal Enthalpies -990.030546 Eh
Sum of electronic and thermal Free Energies -990.081014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0875 1.1442 0.8019 2.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3046 -71.4317 -80.4616 -7.2933 -2.2227 0.9992

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