GENERAL INFO

Title: 000129419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1067.15612627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1798 6.2609 1.5206 6.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8522 -135.5360 -149.6264 10.3371 -0.6028 -1.7344

JOB |

Energies

Energy Value Units
SCF Done: -1067.15608132 Eh
Zero-point correction 0.373666 Eh
Thermal correction to Energy 0.397578 Eh
Thermal correction to Enthalpy 0.398522 Eh
Thermal correction to Gibbs Free Energy 0.315648 Eh
Sum of electronic and zero-point Energies -1066.782416 Eh
Sum of electronic and thermal Energies -1066.758503 Eh
Sum of electronic and thermal Enthalpies -1066.757559 Eh
Sum of electronic and thermal Free Energies -1066.840434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1285 6.0373 2.2757 6.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7726 -135.8002 -149.7037 10.3080 0.1585 -0.0110

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