GENERAL INFO

Title: 000053746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35159
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: -1089.23741170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8396 2.6726 -4.7760 8.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9085 -134.5024 -149.8997 4.1003 8.7752 7.9019

JOB |

Energies

Energy Value Units
SCF Done: -1089.23744771 Eh
Zero-point correction 0.393560 Eh
Thermal correction to Energy 0.416792 Eh
Thermal correction to Enthalpy 0.417736 Eh
Thermal correction to Gibbs Free Energy 0.339364 Eh
Sum of electronic and zero-point Energies -1088.843887 Eh
Sum of electronic and thermal Energies -1088.820656 Eh
Sum of electronic and thermal Enthalpies -1088.819712 Eh
Sum of electronic and thermal Free Energies -1088.898084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0522 -1.8770 -4.8894 8.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6686 -139.7430 -151.1717 -13.7667 3.0893 10.0128

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