GENERAL INFO

Title: 000247104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12ClNO2
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: -1357.13092730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4868 -1.8010 -2.1717 3.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1546 -128.0457 -140.4176 7.0001 4.6209 -7.0545

JOB |

Energies

Energy Value Units
SCF Done: -1357.13098288 Eh
Zero-point correction 0.251116 Eh
Thermal correction to Energy 0.268181 Eh
Thermal correction to Enthalpy 0.269125 Eh
Thermal correction to Gibbs Free Energy 0.205638 Eh
Sum of electronic and zero-point Energies -1356.879867 Eh
Sum of electronic and thermal Energies -1356.862802 Eh
Sum of electronic and thermal Enthalpies -1356.861858 Eh
Sum of electronic and thermal Free Energies -1356.925345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2058 -2.3628 -1.9225 3.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9728 -131.4960 -136.0313 5.5639 0.1584 -8.3176

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