GENERAL INFO

Title: 000053086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 1
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: -1014.02118267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4106 -1.5677 1.1205 3.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6109 -132.6043 -140.5889 -3.2389 10.0819 -0.8751

JOB |

Energies

Energy Value Units
SCF Done: -1014.02105755 Eh
Zero-point correction 0.385600 Eh
Thermal correction to Energy 0.408149 Eh
Thermal correction to Enthalpy 0.409093 Eh
Thermal correction to Gibbs Free Energy 0.330697 Eh
Sum of electronic and zero-point Energies -1013.635457 Eh
Sum of electronic and thermal Energies -1013.612909 Eh
Sum of electronic and thermal Enthalpies -1013.611965 Eh
Sum of electronic and thermal Free Energies -1013.690361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3092 -1.8506 -0.8761 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4450 -133.3571 -140.4528 5.4147 9.2817 -0.7828

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