GENERAL INFO

Title: 000009676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1022.62399069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4907 -0.6436 -0.5004 3.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2361 -141.7843 -142.0702 13.6906 3.8336 0.1883

JOB |

Energies

Energy Value Units
SCF Done: -1022.62400095 Eh
Zero-point correction 0.480212 Eh
Thermal correction to Energy 0.502085 Eh
Thermal correction to Enthalpy 0.503029 Eh
Thermal correction to Gibbs Free Energy 0.432306 Eh
Sum of electronic and zero-point Energies -1022.143789 Eh
Sum of electronic and thermal Energies -1022.121916 Eh
Sum of electronic and thermal Enthalpies -1022.120972 Eh
Sum of electronic and thermal Free Energies -1022.191695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4846 0.6553 0.5269 3.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3421 -141.6881 -142.0412 -13.4321 -3.2602 0.2898

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