GENERAL INFO

Title: 000047006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: -984.605388624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5154 -1.5925 -0.2401 2.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8380 -139.7089 -143.1238 -13.2565 0.0067 1.2388

JOB |

Energies

Energy Value Units
SCF Done: -984.605484015 Eh
Zero-point correction 0.471482 Eh
Thermal correction to Energy 0.495748 Eh
Thermal correction to Enthalpy 0.496693 Eh
Thermal correction to Gibbs Free Energy 0.413701 Eh
Sum of electronic and zero-point Energies -984.134002 Eh
Sum of electronic and thermal Energies -984.109736 Eh
Sum of electronic and thermal Enthalpies -984.108792 Eh
Sum of electronic and thermal Free Energies -984.191783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3417 1.7493 0.1700 2.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5349 -142.7016 -143.1237 12.5534 0.3809 1.7329

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