GENERAL INFO

Title: 000266949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClNO3
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: -1434.66480277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2236 2.0102 -0.0920 8.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3734 -131.0032 -140.4947 -27.2529 -11.4842 1.5079

JOB |

Energies

Energy Value Units
SCF Done: -1434.66474655 Eh
Zero-point correction 0.296538 Eh
Thermal correction to Energy 0.318370 Eh
Thermal correction to Enthalpy 0.319314 Eh
Thermal correction to Gibbs Free Energy 0.239605 Eh
Sum of electronic and zero-point Energies -1434.368208 Eh
Sum of electronic and thermal Energies -1434.346377 Eh
Sum of electronic and thermal Enthalpies -1434.345432 Eh
Sum of electronic and thermal Free Energies -1434.425142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1953 -2.0026 0.7079 8.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2218 -131.5320 -140.6680 29.3564 2.5496 -0.4521

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