GENERAL INFO

Title: 000169510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 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: -1058.55968753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0033 1.2018 1.6462 3.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8243 -135.8519 -147.9934 -4.5719 0.6470 1.9105

JOB |

Energies

Energy Value Units
SCF Done: -1058.55970539 Eh
Zero-point correction 0.454647 Eh
Thermal correction to Energy 0.477985 Eh
Thermal correction to Enthalpy 0.478929 Eh
Thermal correction to Gibbs Free Energy 0.400799 Eh
Sum of electronic and zero-point Energies -1058.105059 Eh
Sum of electronic and thermal Energies -1058.081721 Eh
Sum of electronic and thermal Enthalpies -1058.080776 Eh
Sum of electronic and thermal Free Energies -1058.158906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2546 -0.7053 -1.4456 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8681 -137.5967 -148.1731 4.2733 -1.1860 0.3494

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