GENERAL INFO

Title: 000284954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179521
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: -1409.20462331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7607 -1.4932 -2.2745 4.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3247 -133.7123 -131.1295 -21.1617 -7.8484 -1.0364

JOB |

Energies

Energy Value Units
SCF Done: -1409.20462863 Eh
Zero-point correction 0.228486 Eh
Thermal correction to Energy 0.246797 Eh
Thermal correction to Enthalpy 0.247741 Eh
Thermal correction to Gibbs Free Energy 0.178614 Eh
Sum of electronic and zero-point Energies -1408.976143 Eh
Sum of electronic and thermal Energies -1408.957831 Eh
Sum of electronic and thermal Enthalpies -1408.956887 Eh
Sum of electronic and thermal Free Energies -1409.026015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7617 2.6619 -0.5591 4.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6812 -133.4779 -125.7371 -17.0998 -11.3789 2.7880

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