GENERAL INFO

Title: 000019210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -989.836687399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8974 0.5634 1.9761 2.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1154 -121.4291 -126.8385 -4.8823 -12.1588 5.5284

JOB |

Energies

Energy Value Units
SCF Done: -989.836758140 Eh
Zero-point correction 0.342184 Eh
Thermal correction to Energy 0.362066 Eh
Thermal correction to Enthalpy 0.363010 Eh
Thermal correction to Gibbs Free Energy 0.291928 Eh
Sum of electronic and zero-point Energies -989.494574 Eh
Sum of electronic and thermal Energies -989.474693 Eh
Sum of electronic and thermal Enthalpies -989.473748 Eh
Sum of electronic and thermal Free Energies -989.544830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8935 1.1087 1.7350 2.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6625 -119.4258 -128.7783 -8.2492 -10.1334 3.2667

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