GENERAL INFO

Title: 000114252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90141
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: -1023.84135722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4131 3.9941 0.0218 5.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6887 -154.2320 -149.4107 -7.3595 1.4177 -2.1713

JOB |

Energies

Energy Value Units
SCF Done: -1023.84137157 Eh
Zero-point correction 0.498263 Eh
Thermal correction to Energy 0.524552 Eh
Thermal correction to Enthalpy 0.525496 Eh
Thermal correction to Gibbs Free Energy 0.436288 Eh
Sum of electronic and zero-point Energies -1023.343108 Eh
Sum of electronic and thermal Energies -1023.316820 Eh
Sum of electronic and thermal Enthalpies -1023.315876 Eh
Sum of electronic and thermal Free Energies -1023.405084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4289 -3.9631 -0.3755 5.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3828 -155.6639 -149.0397 -8.0704 -2.5068 1.3619

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