GENERAL INFO

Title: 000021656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 1
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: -1287.67851380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6728 -0.7538 1.2206 2.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9710 -131.9492 -131.0974 7.4546 -12.2417 -0.3373

JOB |

Energies

Energy Value Units
SCF Done: -1287.67847504 Eh
Zero-point correction 0.340576 Eh
Thermal correction to Energy 0.360921 Eh
Thermal correction to Enthalpy 0.361865 Eh
Thermal correction to Gibbs Free Energy 0.288939 Eh
Sum of electronic and zero-point Energies -1287.337899 Eh
Sum of electronic and thermal Energies -1287.317555 Eh
Sum of electronic and thermal Enthalpies -1287.316610 Eh
Sum of electronic and thermal Free Energies -1287.389536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7898 0.7551 1.0413 2.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1268 -130.0502 -130.0147 7.8958 10.6920 2.0589

Report data Creative Commons License
This HTML file Creative Commons License