GENERAL INFO

Title: 000060012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 O 3
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: -1154.29634132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6038 2.2219 0.0008 2.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2089 -161.3773 -158.4470 -6.9785 0.9266 -0.7323

JOB |

Energies

Energy Value Units
SCF Done: -1154.29633619 Eh
Zero-point correction 0.519573 Eh
Thermal correction to Energy 0.548190 Eh
Thermal correction to Enthalpy 0.549134 Eh
Thermal correction to Gibbs Free Energy 0.455374 Eh
Sum of electronic and zero-point Energies -1153.776763 Eh
Sum of electronic and thermal Energies -1153.748146 Eh
Sum of electronic and thermal Enthalpies -1153.747202 Eh
Sum of electronic and thermal Free Energies -1153.840962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5878 2.2331 -0.0387 2.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9923 -161.5078 -158.4737 6.7195 0.7958 0.8017

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