GENERAL INFO

Title: 000049399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1326.93100321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4849 -1.8469 0.1607 2.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1941 -137.9600 -147.1858 7.3265 -13.4897 -1.2777

JOB |

Energies

Energy Value Units
SCF Done: -1326.93098269 Eh
Zero-point correction 0.368042 Eh
Thermal correction to Energy 0.389818 Eh
Thermal correction to Enthalpy 0.390762 Eh
Thermal correction to Gibbs Free Energy 0.315982 Eh
Sum of electronic and zero-point Energies -1326.562940 Eh
Sum of electronic and thermal Energies -1326.541165 Eh
Sum of electronic and thermal Enthalpies -1326.540221 Eh
Sum of electronic and thermal Free Energies -1326.615000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6310 1.7272 0.0296 2.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9503 -135.7034 -146.6919 7.6675 13.1665 2.1384

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