GENERAL INFO

Title: 000038053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1049.92326613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4589 -0.4868 -0.5451 1.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9809 -128.7055 -147.2620 -6.4055 2.4684 -1.6715

JOB |

Energies

Energy Value Units
SCF Done: -1049.92321637 Eh
Zero-point correction 0.365839 Eh
Thermal correction to Energy 0.386156 Eh
Thermal correction to Enthalpy 0.387100 Eh
Thermal correction to Gibbs Free Energy 0.313784 Eh
Sum of electronic and zero-point Energies -1049.557378 Eh
Sum of electronic and thermal Energies -1049.537060 Eh
Sum of electronic and thermal Enthalpies -1049.536116 Eh
Sum of electronic and thermal Free Energies -1049.609432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4456 0.4581 0.6031 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4283 -128.7503 -147.3502 6.3727 -2.0916 0.1104

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