GENERAL INFO

Title: 000201815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4
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: -800.306693266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4813 -1.1415 -1.2060 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2350 -97.6098 -114.4568 5.0818 3.4154 0.3885

JOB |

Energies

Energy Value Units
SCF Done: -800.306702468 Eh
Zero-point correction 0.307586 Eh
Thermal correction to Energy 0.323006 Eh
Thermal correction to Enthalpy 0.323950 Eh
Thermal correction to Gibbs Free Energy 0.264651 Eh
Sum of electronic and zero-point Energies -799.999116 Eh
Sum of electronic and thermal Energies -799.983697 Eh
Sum of electronic and thermal Enthalpies -799.982753 Eh
Sum of electronic and thermal Free Energies -800.042051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4847 1.0906 1.2441 2.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1917 -97.8294 -114.3208 -5.2289 -3.4261 1.2377

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