GENERAL INFO

Title: 000045253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 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: -1023.86271696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2047 -2.0006 -0.5653 2.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4370 -154.0972 -148.5438 -3.3192 -1.5925 0.6169

JOB |

Energies

Energy Value Units
SCF Done: -1023.86257575 Eh
Zero-point correction 0.498153 Eh
Thermal correction to Energy 0.523567 Eh
Thermal correction to Enthalpy 0.524511 Eh
Thermal correction to Gibbs Free Energy 0.439851 Eh
Sum of electronic and zero-point Energies -1023.364423 Eh
Sum of electronic and thermal Energies -1023.339009 Eh
Sum of electronic and thermal Enthalpies -1023.338065 Eh
Sum of electronic and thermal Free Energies -1023.422725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2405 -2.0441 -0.3570 2.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2819 -154.3843 -148.6907 -2.9143 -1.4081 1.2138

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