GENERAL INFO

Title: 000059587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37641
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: -844.827713525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1320 -0.6313 2.3914 3.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0738 -113.1458 -119.2506 -7.1384 1.4091 2.9481

JOB |

Energies

Energy Value Units
SCF Done: -844.827697403 Eh
Zero-point correction 0.367920 Eh
Thermal correction to Energy 0.389070 Eh
Thermal correction to Enthalpy 0.390014 Eh
Thermal correction to Gibbs Free Energy 0.314599 Eh
Sum of electronic and zero-point Energies -844.459778 Eh
Sum of electronic and thermal Energies -844.438627 Eh
Sum of electronic and thermal Enthalpies -844.437683 Eh
Sum of electronic and thermal Free Energies -844.513098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2032 -0.5519 2.3159 3.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7008 -112.4349 -119.4805 -7.3110 1.3431 2.9248

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