GENERAL INFO

Title: 000291070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClN3O
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: -1354.48204814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7362 4.9566 -2.9975 6.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6253 -151.8952 -131.8143 17.6068 0.9196 5.2000

JOB |

Energies

Energy Value Units
SCF Done: -1354.48206478 Eh
Zero-point correction 0.270855 Eh
Thermal correction to Energy 0.290841 Eh
Thermal correction to Enthalpy 0.291786 Eh
Thermal correction to Gibbs Free Energy 0.218353 Eh
Sum of electronic and zero-point Energies -1354.211209 Eh
Sum of electronic and thermal Energies -1354.191223 Eh
Sum of electronic and thermal Enthalpies -1354.190279 Eh
Sum of electronic and thermal Free Energies -1354.263712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4269 -4.8722 3.4685 6.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6680 -146.6666 -134.0243 -22.0682 2.6669 8.7453

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