GENERAL INFO

Title: 000272293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClN
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: -1168.77054850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3032 3.4078 -0.6696 5.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0958 -112.3459 -121.0880 -14.8594 2.6893 -5.6179

JOB |

Energies

Energy Value Units
SCF Done: -1168.77058490 Eh
Zero-point correction 0.235560 Eh
Thermal correction to Energy 0.250867 Eh
Thermal correction to Enthalpy 0.251812 Eh
Thermal correction to Gibbs Free Energy 0.190802 Eh
Sum of electronic and zero-point Energies -1168.535024 Eh
Sum of electronic and thermal Energies -1168.519718 Eh
Sum of electronic and thermal Enthalpies -1168.518773 Eh
Sum of electronic and thermal Free Energies -1168.579783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3818 -3.3721 0.0992 5.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2924 -108.1085 -122.9828 -13.3858 0.4416 3.7185

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