GENERAL INFO

Title: 000256739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27ClO2
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: -1463.50889254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 -0.0140 -0.0848 0.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2633 -149.2656 -157.7594 13.6416 -6.4255 -3.0706

JOB |

Energies

Energy Value Units
SCF Done: -1463.50899857 Eh
Zero-point correction 0.435314 Eh
Thermal correction to Energy 0.459537 Eh
Thermal correction to Enthalpy 0.460481 Eh
Thermal correction to Gibbs Free Energy 0.381956 Eh
Sum of electronic and zero-point Energies -1463.073685 Eh
Sum of electronic and thermal Energies -1463.049461 Eh
Sum of electronic and thermal Enthalpies -1463.048517 Eh
Sum of electronic and thermal Free Energies -1463.127042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5076 -0.0666 -0.0845 0.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8128 -151.9501 -154.7565 10.6419 -10.7379 -5.3662

Report data Creative Commons License
This HTML file Creative Commons License