GENERAL INFO

Title: 000212130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O3
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: -1488.77477849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6390 -1.9919 0.2179 2.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4508 -162.3198 -140.3945 5.8395 -5.1017 -7.0294

JOB |

Energies

Energy Value Units
SCF Done: -1488.77481766 Eh
Zero-point correction 0.291029 Eh
Thermal correction to Energy 0.312175 Eh
Thermal correction to Enthalpy 0.313119 Eh
Thermal correction to Gibbs Free Energy 0.239495 Eh
Sum of electronic and zero-point Energies -1488.483788 Eh
Sum of electronic and thermal Energies -1488.462643 Eh
Sum of electronic and thermal Enthalpies -1488.461699 Eh
Sum of electronic and thermal Free Energies -1488.535322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1329 1.7397 0.3341 2.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2957 -152.6480 -146.3526 -12.3478 -0.2544 -11.7392

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