GENERAL INFO

Title: 000214079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO2
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: -1021.42397448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7781 -2.1901 -1.2755 3.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8629 -132.3382 -139.3818 -1.6803 -1.5571 -3.3010

JOB |

Energies

Energy Value Units
SCF Done: -1021.42391369 Eh
Zero-point correction 0.452383 Eh
Thermal correction to Energy 0.477293 Eh
Thermal correction to Enthalpy 0.478237 Eh
Thermal correction to Gibbs Free Energy 0.396268 Eh
Sum of electronic and zero-point Energies -1020.971531 Eh
Sum of electronic and thermal Energies -1020.946621 Eh
Sum of electronic and thermal Enthalpies -1020.945677 Eh
Sum of electronic and thermal Free Energies -1021.027646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6847 -1.9764 1.6834 3.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3329 -131.7024 -140.4113 2.2224 -2.1289 1.9574

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