GENERAL INFO

Title: 000030937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1016.21440165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9054 1.6855 1.2680 3.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0185 -116.0686 -143.6090 -7.1771 1.3526 -4.3648

JOB |

Energies

Energy Value Units
SCF Done: -1016.21440923 Eh
Zero-point correction 0.418013 Eh
Thermal correction to Energy 0.442001 Eh
Thermal correction to Enthalpy 0.442945 Eh
Thermal correction to Gibbs Free Energy 0.360515 Eh
Sum of electronic and zero-point Energies -1015.796397 Eh
Sum of electronic and thermal Energies -1015.772409 Eh
Sum of electronic and thermal Enthalpies -1015.771464 Eh
Sum of electronic and thermal Free Energies -1015.853895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8737 1.7272 -1.2843 3.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9266 -116.3192 -143.6115 7.4357 1.4395 4.4364

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