GENERAL INFO

Title: 000207305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33NO2
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: -985.778909368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6582 0.2296 1.7600 2.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0684 -136.1082 -148.7009 3.2948 1.5054 2.2884

JOB |

Energies

Energy Value Units
SCF Done: -985.778976750 Eh
Zero-point correction 0.489698 Eh
Thermal correction to Energy 0.516657 Eh
Thermal correction to Enthalpy 0.517601 Eh
Thermal correction to Gibbs Free Energy 0.429749 Eh
Sum of electronic and zero-point Energies -985.289279 Eh
Sum of electronic and thermal Energies -985.262320 Eh
Sum of electronic and thermal Enthalpies -985.261376 Eh
Sum of electronic and thermal Free Energies -985.349227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3861 -0.9303 1.7633 2.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5509 -136.3766 -148.7438 2.8077 2.0622 2.7102

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