GENERAL INFO

Title: 000190210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -844.850271280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 2.7857 -1.3511 3.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4605 -131.0189 -109.2417 -9.2787 -5.8206 -7.7121

JOB |

Energies

Energy Value Units
SCF Done: -844.850345130 Eh
Zero-point correction 0.376409 Eh
Thermal correction to Energy 0.392845 Eh
Thermal correction to Enthalpy 0.393789 Eh
Thermal correction to Gibbs Free Energy 0.333514 Eh
Sum of electronic and zero-point Energies -844.473936 Eh
Sum of electronic and thermal Energies -844.457500 Eh
Sum of electronic and thermal Enthalpies -844.456556 Eh
Sum of electronic and thermal Free Energies -844.516831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5191 2.8575 1.1228 3.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0758 -130.9442 -110.7575 7.0189 -5.7289 10.1078

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