GENERAL INFO

Title: 000114828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1051.15373293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4002 2.1076 1.8434 8.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3808 -133.7100 -133.7540 -4.8522 6.7395 -1.3622

JOB |

Energies

Energy Value Units
SCF Done: -1051.15380091 Eh
Zero-point correction 0.389431 Eh
Thermal correction to Energy 0.410051 Eh
Thermal correction to Enthalpy 0.410996 Eh
Thermal correction to Gibbs Free Energy 0.340442 Eh
Sum of electronic and zero-point Energies -1050.764370 Eh
Sum of electronic and thermal Energies -1050.743749 Eh
Sum of electronic and thermal Enthalpies -1050.742805 Eh
Sum of electronic and thermal Free Energies -1050.813359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5143 0.4180 2.3960 8.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9695 -131.9199 -133.5378 1.3969 -7.1464 2.5290

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