GENERAL INFO

Title: 000248060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN2O4
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: -1101.28249131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4836 2.5617 0.6125 5.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4516 -97.1869 -79.5442 6.1873 1.4446 -2.2698

JOB |

Energies

Energy Value Units
SCF Done: -1101.28250696 Eh
Zero-point correction 0.115855 Eh
Thermal correction to Energy 0.128104 Eh
Thermal correction to Enthalpy 0.129048 Eh
Thermal correction to Gibbs Free Energy 0.076082 Eh
Sum of electronic and zero-point Energies -1101.166652 Eh
Sum of electronic and thermal Energies -1101.154403 Eh
Sum of electronic and thermal Enthalpies -1101.153459 Eh
Sum of electronic and thermal Free Energies -1101.206425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8515 1.8709 0.0056 5.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0899 -97.8242 -79.3038 3.5428 0.0301 -0.0134

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