GENERAL INFO

Title: 000190552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 1
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: -769.671791378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5189 1.7040 -1.2102 4.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9888 -102.4015 -108.1496 -9.7732 7.5075 2.7684

JOB |

Energies

Energy Value Units
SCF Done: -769.671733340 Eh
Zero-point correction 0.363225 Eh
Thermal correction to Energy 0.383531 Eh
Thermal correction to Enthalpy 0.384476 Eh
Thermal correction to Gibbs Free Energy 0.310422 Eh
Sum of electronic and zero-point Energies -769.308508 Eh
Sum of electronic and thermal Energies -769.288202 Eh
Sum of electronic and thermal Enthalpies -769.287258 Eh
Sum of electronic and thermal Free Energies -769.361311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2519 -2.2606 1.0333 4.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9636 -105.9857 -107.5849 12.5106 -6.1873 4.2190

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