GENERAL INFO

Title: 000221484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClNO4
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: -1083.95381141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6036 -0.0313 -0.0008 2.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5644 -80.2994 -79.7769 12.9298 -0.0023 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1083.95382640 Eh
Zero-point correction 0.103815 Eh
Thermal correction to Energy 0.115063 Eh
Thermal correction to Enthalpy 0.116007 Eh
Thermal correction to Gibbs Free Energy 0.065133 Eh
Sum of electronic and zero-point Energies -1083.850011 Eh
Sum of electronic and thermal Energies -1083.838764 Eh
Sum of electronic and thermal Enthalpies -1083.837819 Eh
Sum of electronic and thermal Free Energies -1083.888694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5780 0.3658 0.0008 2.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1065 -84.7211 -79.7775 -15.0428 -0.0021 -0.0019

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