GENERAL INFO

Title: 000007482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 2
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: -934.847668977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7364 -0.0005 2.3813 4.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7943 -64.6890 -71.3562 0.0012 -6.2835 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -934.847676346 Eh
Zero-point correction 0.118781 Eh
Thermal correction to Energy 0.128479 Eh
Thermal correction to Enthalpy 0.129423 Eh
Thermal correction to Gibbs Free Energy 0.081596 Eh
Sum of electronic and zero-point Energies -934.728895 Eh
Sum of electronic and thermal Energies -934.719198 Eh
Sum of electronic and thermal Enthalpies -934.718254 Eh
Sum of electronic and thermal Free Energies -934.766081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5888 0.0006 2.5984 4.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5733 -64.6890 -70.1837 0.0007 4.3684 -0.0002

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