GENERAL INFO

Title: 000097137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -913.821566697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3124 1.4129 1.1186 4.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1491 -120.9435 -120.3642 1.5402 -1.1548 4.3774

JOB |

Energies

Energy Value Units
SCF Done: -913.821485573 Eh
Zero-point correction 0.331710 Eh
Thermal correction to Energy 0.349450 Eh
Thermal correction to Enthalpy 0.350394 Eh
Thermal correction to Gibbs Free Energy 0.285088 Eh
Sum of electronic and zero-point Energies -913.489775 Eh
Sum of electronic and thermal Energies -913.472035 Eh
Sum of electronic and thermal Enthalpies -913.471091 Eh
Sum of electronic and thermal Free Energies -913.536397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3651 -0.6815 -1.5241 4.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6148 -123.8096 -117.5781 -2.0706 0.3511 3.3421

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