GENERAL INFO

Title: 000206045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18ClNO2
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: -1436.84001773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8483 0.8796 1.7341 2.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9053 -148.5651 -143.6353 5.1366 -1.9245 -3.4452

JOB |

Energies

Energy Value Units
SCF Done: -1436.83994063 Eh
Zero-point correction 0.325677 Eh
Thermal correction to Energy 0.348338 Eh
Thermal correction to Enthalpy 0.349283 Eh
Thermal correction to Gibbs Free Energy 0.270419 Eh
Sum of electronic and zero-point Energies -1436.514264 Eh
Sum of electronic and thermal Energies -1436.491602 Eh
Sum of electronic and thermal Enthalpies -1436.490658 Eh
Sum of electronic and thermal Free Energies -1436.569521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3737 1.6231 -1.6359 2.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4091 -149.9893 -142.0929 0.2565 -3.7001 1.0342

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