GENERAL INFO

Title: 000153041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1014.27401180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6151 -0.1232 -0.0164 1.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6547 -88.0855 -143.7398 13.4575 0.3758 0.6662

JOB |

Energies

Energy Value Units
SCF Done: -1014.27401237 Eh
Zero-point correction 0.388281 Eh
Thermal correction to Energy 0.410500 Eh
Thermal correction to Enthalpy 0.411444 Eh
Thermal correction to Gibbs Free Energy 0.337194 Eh
Sum of electronic and zero-point Energies -1013.885731 Eh
Sum of electronic and thermal Energies -1013.863512 Eh
Sum of electronic and thermal Enthalpies -1013.862568 Eh
Sum of electronic and thermal Free Energies -1013.936818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4142 0.3209 -0.0165 1.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1144 -89.7260 -143.7469 11.5611 0.3597 0.2105

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