GENERAL INFO

Title: 000043459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29261
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: -844.742371096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7391 -1.7038 1.4826 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0526 -113.6807 -114.9629 -8.6314 5.2043 2.3852

JOB |

Energies

Energy Value Units
SCF Done: -844.742360797 Eh
Zero-point correction 0.367219 Eh
Thermal correction to Energy 0.387770 Eh
Thermal correction to Enthalpy 0.388714 Eh
Thermal correction to Gibbs Free Energy 0.314834 Eh
Sum of electronic and zero-point Energies -844.375142 Eh
Sum of electronic and thermal Energies -844.354591 Eh
Sum of electronic and thermal Enthalpies -844.353646 Eh
Sum of electronic and thermal Free Energies -844.427527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8218 1.6801 1.4658 2.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3439 -114.7194 -114.8922 -7.9689 -4.9033 -2.7061

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