GENERAL INFO

Title: 000216368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23ClN2O
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: -1495.44270780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7900 -0.6676 -0.1172 4.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2621 -162.3194 -156.3268 5.9336 10.3917 -3.8133

JOB |

Energies

Energy Value Units
SCF Done: -1495.44269321 Eh
Zero-point correction 0.393715 Eh
Thermal correction to Energy 0.418586 Eh
Thermal correction to Enthalpy 0.419530 Eh
Thermal correction to Gibbs Free Energy 0.337783 Eh
Sum of electronic and zero-point Energies -1495.048979 Eh
Sum of electronic and thermal Energies -1495.024107 Eh
Sum of electronic and thermal Enthalpies -1495.023163 Eh
Sum of electronic and thermal Free Energies -1495.104910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1587 -2.4652 0.1420 4.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3943 -156.7436 -155.1833 -8.2492 9.7120 -0.8235

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