GENERAL INFO

Title: 000278166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClNO3
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: -1008.77714949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4888 0.5140 0.0832 1.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7260 -75.0190 -74.4302 -6.5298 1.0374 0.3709

JOB |

Energies

Energy Value Units
SCF Done: -1008.77714012 Eh
Zero-point correction 0.098997 Eh
Thermal correction to Energy 0.109356 Eh
Thermal correction to Enthalpy 0.110300 Eh
Thermal correction to Gibbs Free Energy 0.061730 Eh
Sum of electronic and zero-point Energies -1008.678143 Eh
Sum of electronic and thermal Energies -1008.667784 Eh
Sum of electronic and thermal Enthalpies -1008.666840 Eh
Sum of electronic and thermal Free Energies -1008.715410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5327 0.3727 0.0006 1.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8589 -76.5894 -74.3859 -8.1667 -0.0023 -0.0064

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