GENERAL INFO

Title: 000214420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O
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: -1014.00541436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8171 1.3792 -0.0966 1.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5921 -132.3709 -140.6365 -2.8747 -7.7475 4.3475

JOB |

Energies

Energy Value Units
SCF Done: -1014.00537448 Eh
Zero-point correction 0.386729 Eh
Thermal correction to Energy 0.408611 Eh
Thermal correction to Enthalpy 0.409555 Eh
Thermal correction to Gibbs Free Energy 0.333714 Eh
Sum of electronic and zero-point Energies -1013.618646 Eh
Sum of electronic and thermal Energies -1013.596764 Eh
Sum of electronic and thermal Enthalpies -1013.595820 Eh
Sum of electronic and thermal Free Energies -1013.671660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9510 -1.2622 -0.2868 1.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7706 -134.7706 -137.3104 -1.5556 9.5517 4.7760

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