GENERAL INFO

Title: 000206505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClNO3
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: -1471.49843661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4602 -3.4480 -0.0018 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1185 -148.3724 -136.8363 -6.4810 -0.0634 -0.0451

JOB |

Energies

Energy Value Units
SCF Done: -1471.49843690 Eh
Zero-point correction 0.282425 Eh
Thermal correction to Energy 0.299890 Eh
Thermal correction to Enthalpy 0.300834 Eh
Thermal correction to Gibbs Free Energy 0.235708 Eh
Sum of electronic and zero-point Energies -1471.216012 Eh
Sum of electronic and thermal Energies -1471.198547 Eh
Sum of electronic and thermal Enthalpies -1471.197603 Eh
Sum of electronic and thermal Free Energies -1471.262729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 3.4561 0.0016 3.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6138 -148.5839 -136.8354 5.2425 0.0400 0.0028

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