GENERAL INFO

Title: 000295062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O4
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: -1409.22492349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8773 0.1106 -0.2883 4.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9125 -125.4420 -122.7539 -0.9029 3.4062 6.6426

JOB |

Energies

Energy Value Units
SCF Done: -1409.22491061 Eh
Zero-point correction 0.227331 Eh
Thermal correction to Energy 0.246149 Eh
Thermal correction to Enthalpy 0.247093 Eh
Thermal correction to Gibbs Free Energy 0.176008 Eh
Sum of electronic and zero-point Energies -1408.997579 Eh
Sum of electronic and thermal Energies -1408.978762 Eh
Sum of electronic and thermal Enthalpies -1408.977818 Eh
Sum of electronic and thermal Free Energies -1409.048903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8862 -0.0572 0.0011 4.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1499 -117.2764 -130.6956 -1.5854 0.1270 -0.0157

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