GENERAL INFO

Title: 000219076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31NO2
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: -1022.52913533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2107 1.0467 -1.7077 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0032 -141.9911 -141.2355 -0.5293 -1.2431 6.6687

JOB |

Energies

Energy Value Units
SCF Done: -1022.52901332 Eh
Zero-point correction 0.472039 Eh
Thermal correction to Energy 0.497469 Eh
Thermal correction to Enthalpy 0.498413 Eh
Thermal correction to Gibbs Free Energy 0.414435 Eh
Sum of electronic and zero-point Energies -1022.056975 Eh
Sum of electronic and thermal Energies -1022.031545 Eh
Sum of electronic and thermal Enthalpies -1022.030600 Eh
Sum of electronic and thermal Free Energies -1022.114579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9050 0.2701 -2.1427 2.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1194 -134.8359 -147.4571 -1.1136 1.3795 2.5646

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