GENERAL INFO

Title: 000176710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105490
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: -1089.16481163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8564 0.5412 -2.7376 3.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2814 -157.9816 -141.9047 4.4791 8.2177 2.1236

JOB |

Energies

Energy Value Units
SCF Done: -1089.16478435 Eh
Zero-point correction 0.390089 Eh
Thermal correction to Energy 0.413322 Eh
Thermal correction to Enthalpy 0.414267 Eh
Thermal correction to Gibbs Free Energy 0.333886 Eh
Sum of electronic and zero-point Energies -1088.774696 Eh
Sum of electronic and thermal Energies -1088.751462 Eh
Sum of electronic and thermal Enthalpies -1088.750518 Eh
Sum of electronic and thermal Free Energies -1088.830898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0002 -0.7216 2.5904 3.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4446 -158.6696 -140.8188 -2.8882 -7.7457 0.0707

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