GENERAL INFO

Title: 000103472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109211
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: -897.711113754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6470 -6.9903 4.0293 8.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7091 -118.3977 -122.8564 3.0168 -2.0656 -6.9000

JOB |

Energies

Energy Value Units
SCF Done: -897.711119010 Eh
Zero-point correction 0.337861 Eh
Thermal correction to Energy 0.358900 Eh
Thermal correction to Enthalpy 0.359844 Eh
Thermal correction to Gibbs Free Energy 0.285484 Eh
Sum of electronic and zero-point Energies -897.373258 Eh
Sum of electronic and thermal Energies -897.352219 Eh
Sum of electronic and thermal Enthalpies -897.351275 Eh
Sum of electronic and thermal Free Energies -897.425635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6802 7.0662 3.8889 8.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7179 -120.3131 -123.0925 3.1498 1.3627 6.2297

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