GENERAL INFO

Title: 000269140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO
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: -1245.15776723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5386 0.2067 3.3372 4.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1064 -113.2634 -120.9228 -5.1158 4.9392 -4.2610

JOB |

Energies

Energy Value Units
SCF Done: -1245.15769999 Eh
Zero-point correction 0.262895 Eh
Thermal correction to Energy 0.279901 Eh
Thermal correction to Enthalpy 0.280845 Eh
Thermal correction to Gibbs Free Energy 0.215926 Eh
Sum of electronic and zero-point Energies -1244.894805 Eh
Sum of electronic and thermal Energies -1244.877799 Eh
Sum of electronic and thermal Enthalpies -1244.876855 Eh
Sum of electronic and thermal Free Energies -1244.941774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3203 3.1626 1.4971 4.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8166 -117.4627 -118.1623 -13.2924 5.2663 -4.3479

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