GENERAL INFO

Title: 000027090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1041.09247155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6343 -1.0615 -3.6482 4.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2907 -149.7809 -148.0168 -13.4676 -9.1662 -1.7015

JOB |

Energies

Energy Value Units
SCF Done: -1041.09241072 Eh
Zero-point correction 0.506371 Eh
Thermal correction to Energy 0.533550 Eh
Thermal correction to Enthalpy 0.534494 Eh
Thermal correction to Gibbs Free Energy 0.445772 Eh
Sum of electronic and zero-point Energies -1040.586040 Eh
Sum of electronic and thermal Energies -1040.558861 Eh
Sum of electronic and thermal Enthalpies -1040.557917 Eh
Sum of electronic and thermal Free Energies -1040.646639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7345 0.0215 -3.7281 4.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1844 -148.4849 -150.1538 -10.5961 11.7103 2.3409

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