GENERAL INFO

Title: 000293050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O3
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: -1373.32640664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0852 -0.2236 1.9730 6.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4993 -129.2888 -128.5387 5.5128 3.1338 2.7095

JOB |

Energies

Energy Value Units
SCF Done: -1373.32639245 Eh
Zero-point correction 0.252432 Eh
Thermal correction to Energy 0.271353 Eh
Thermal correction to Enthalpy 0.272297 Eh
Thermal correction to Gibbs Free Energy 0.201053 Eh
Sum of electronic and zero-point Energies -1373.073961 Eh
Sum of electronic and thermal Energies -1373.055040 Eh
Sum of electronic and thermal Enthalpies -1373.054096 Eh
Sum of electronic and thermal Free Energies -1373.125340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1336 0.5375 1.7510 6.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3706 -130.5294 -127.6539 5.8530 -4.4658 -2.7313

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