GENERAL INFO

Title: 000129508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 3 N 2 O 4
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: -2445.80733228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3687 -4.8503 3.1058 6.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6829 -157.2015 -181.1464 14.7458 21.3580 0.0997

JOB |

Energies

Energy Value Units
SCF Done: -2445.80732499 Eh
Zero-point correction 0.291059 Eh
Thermal correction to Energy 0.316145 Eh
Thermal correction to Enthalpy 0.317089 Eh
Thermal correction to Gibbs Free Energy 0.232877 Eh
Sum of electronic and zero-point Energies -2445.516266 Eh
Sum of electronic and thermal Energies -2445.491180 Eh
Sum of electronic and thermal Enthalpies -2445.490236 Eh
Sum of electronic and thermal Free Energies -2445.574448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4384 -4.7479 3.1866 6.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0886 -156.2052 -181.6368 10.5932 23.6258 -0.2828

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