GENERAL INFO

Title: 000063425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 2
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: -1089.19935020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9962 2.4576 3.5783 4.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4476 -128.5887 -144.6609 -4.8378 5.2706 0.4241

JOB |

Energies

Energy Value Units
SCF Done: -1089.19933965 Eh
Zero-point correction 0.391747 Eh
Thermal correction to Energy 0.415211 Eh
Thermal correction to Enthalpy 0.416155 Eh
Thermal correction to Gibbs Free Energy 0.336107 Eh
Sum of electronic and zero-point Energies -1088.807593 Eh
Sum of electronic and thermal Energies -1088.784129 Eh
Sum of electronic and thermal Enthalpies -1088.783184 Eh
Sum of electronic and thermal Free Energies -1088.863233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8849 -2.0736 3.4615 4.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6598 -128.6316 -145.5614 4.8983 -4.8982 1.6448

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