GENERAL INFO

Title: 000176467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106793
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: -844.808046698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5777 2.1968 2.1231 3.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3636 -110.8016 -120.6580 -2.8289 -3.6753 1.0978

JOB |

Energies

Energy Value Units
SCF Done: -844.808054854 Eh
Zero-point correction 0.367557 Eh
Thermal correction to Energy 0.389464 Eh
Thermal correction to Enthalpy 0.390408 Eh
Thermal correction to Gibbs Free Energy 0.312753 Eh
Sum of electronic and zero-point Energies -844.440498 Eh
Sum of electronic and thermal Energies -844.418591 Eh
Sum of electronic and thermal Enthalpies -844.417647 Eh
Sum of electronic and thermal Free Energies -844.495302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7174 -2.4485 -1.7767 3.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9899 -109.6904 -121.2057 4.0523 3.4287 -0.3078

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