GENERAL INFO

Title: 000201664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 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: -897.772412606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5289 -0.5870 -0.8838 3.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0184 -126.6918 -115.4476 12.7984 -2.8932 -8.7352

JOB |

Energies

Energy Value Units
SCF Done: -897.772378158 Eh
Zero-point correction 0.341747 Eh
Thermal correction to Energy 0.361514 Eh
Thermal correction to Enthalpy 0.362458 Eh
Thermal correction to Gibbs Free Energy 0.291284 Eh
Sum of electronic and zero-point Energies -897.430631 Eh
Sum of electronic and thermal Energies -897.410864 Eh
Sum of electronic and thermal Enthalpies -897.409920 Eh
Sum of electronic and thermal Free Energies -897.481094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2726 1.2817 -1.1069 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7152 -122.5194 -123.9175 2.8490 3.2832 10.7696

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