GENERAL INFO

Title: 000063762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 1
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: -1068.12565539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0514 -0.3227 0.8263 2.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7543 -131.6085 -141.2779 -8.5971 -4.5113 -4.2154

JOB |

Energies

Energy Value Units
SCF Done: -1068.12571175 Eh
Zero-point correction 0.383365 Eh
Thermal correction to Energy 0.404830 Eh
Thermal correction to Enthalpy 0.405775 Eh
Thermal correction to Gibbs Free Energy 0.330974 Eh
Sum of electronic and zero-point Energies -1067.742347 Eh
Sum of electronic and thermal Energies -1067.720881 Eh
Sum of electronic and thermal Enthalpies -1067.719937 Eh
Sum of electronic and thermal Free Energies -1067.794738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0550 -0.0310 0.8766 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6247 -135.0465 -140.5943 -10.5174 3.2223 5.6190

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