GENERAL INFO

Title: 000119572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90267
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: -1058.50111008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2546 1.2488 0.7649 3.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4974 -138.1649 -148.0309 23.2347 9.5247 1.1205

JOB |

Energies

Energy Value Units
SCF Done: -1058.50113506 Eh
Zero-point correction 0.447940 Eh
Thermal correction to Energy 0.474412 Eh
Thermal correction to Enthalpy 0.475357 Eh
Thermal correction to Gibbs Free Energy 0.392157 Eh
Sum of electronic and zero-point Energies -1058.053195 Eh
Sum of electronic and thermal Energies -1058.026723 Eh
Sum of electronic and thermal Enthalpies -1058.025778 Eh
Sum of electronic and thermal Free Energies -1058.108978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1361 1.6363 -0.4739 3.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7757 -142.1415 -147.9540 -23.9357 6.6257 0.5057

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