GENERAL INFO

Title: 000201120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1103.95842957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8439 -5.9695 -0.3554 10.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9634 -144.0086 -147.1663 15.9182 -3.5675 3.1080

JOB |

Energies

Energy Value Units
SCF Done: -1103.95838667 Eh
Zero-point correction 0.360245 Eh
Thermal correction to Energy 0.381051 Eh
Thermal correction to Enthalpy 0.381996 Eh
Thermal correction to Gibbs Free Energy 0.308653 Eh
Sum of electronic and zero-point Energies -1103.598141 Eh
Sum of electronic and thermal Energies -1103.577335 Eh
Sum of electronic and thermal Enthalpies -1103.576391 Eh
Sum of electronic and thermal Free Energies -1103.649733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4205 1.8303 -1.4258 10.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5652 -136.6009 -146.5569 2.5094 1.0663 -1.9126

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