GENERAL INFO

Title: 000020299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -950.286447065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2092 1.9141 1.0064 10.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7897 -119.0565 -125.6172 -5.7850 -3.5621 0.9825

JOB |

Energies

Energy Value Units
SCF Done: -950.286269291 Eh
Zero-point correction 0.532165 Eh
Thermal correction to Energy 0.557234 Eh
Thermal correction to Enthalpy 0.558178 Eh
Thermal correction to Gibbs Free Energy 0.477085 Eh
Sum of electronic and zero-point Energies -949.754104 Eh
Sum of electronic and thermal Energies -949.729035 Eh
Sum of electronic and thermal Enthalpies -949.728091 Eh
Sum of electronic and thermal Free Energies -949.809184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4984 -1.9607 -0.7662 9.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9886 -118.6607 -125.7893 6.9250 2.3792 0.6329

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