GENERAL INFO

Title: 000256859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O3
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: -1164.36993638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1284 -2.4415 0.6815 3.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1449 -137.6773 -161.0667 17.6618 1.3901 -7.2707

JOB |

Energies

Energy Value Units
SCF Done: -1164.36991372 Eh
Zero-point correction 0.398059 Eh
Thermal correction to Energy 0.421948 Eh
Thermal correction to Enthalpy 0.422892 Eh
Thermal correction to Gibbs Free Energy 0.341363 Eh
Sum of electronic and zero-point Energies -1163.971854 Eh
Sum of electronic and thermal Energies -1163.947966 Eh
Sum of electronic and thermal Enthalpies -1163.947022 Eh
Sum of electronic and thermal Free Energies -1164.028551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9144 2.5881 -0.7701 3.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9465 -135.1701 -160.9783 -17.7712 -1.0527 -7.8844

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