GENERAL INFO

Title: 000021788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 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: -987.000546107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8568 -1.3967 -2.0794 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9052 -142.3346 -147.0976 -1.4627 0.1492 -4.0730

JOB |

Energies

Energy Value Units
SCF Done: -987.000539516 Eh
Zero-point correction 0.520717 Eh
Thermal correction to Energy 0.543130 Eh
Thermal correction to Enthalpy 0.544074 Eh
Thermal correction to Gibbs Free Energy 0.468992 Eh
Sum of electronic and zero-point Energies -986.479823 Eh
Sum of electronic and thermal Energies -986.457409 Eh
Sum of electronic and thermal Enthalpies -986.456465 Eh
Sum of electronic and thermal Free Energies -986.531547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8551 1.3853 -2.0877 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9221 -142.3524 -147.1580 -1.4051 -0.1471 4.0893

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