GENERAL INFO

Title: 000150543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1105.26061883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4557 -0.5349 2.7260 8.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6191 -117.6499 -155.1303 23.9456 5.2486 1.3149

JOB |

Energies

Energy Value Units
SCF Done: -1105.26063668 Eh
Zero-point correction 0.380868 Eh
Thermal correction to Energy 0.404413 Eh
Thermal correction to Enthalpy 0.405357 Eh
Thermal correction to Gibbs Free Energy 0.325520 Eh
Sum of electronic and zero-point Energies -1104.879769 Eh
Sum of electronic and thermal Energies -1104.856224 Eh
Sum of electronic and thermal Enthalpies -1104.855279 Eh
Sum of electronic and thermal Free Energies -1104.935117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4054 2.0787 2.0602 8.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7146 -129.3581 -154.3540 21.3327 1.5917 -4.6569

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