GENERAL INFO

Title: 000073547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43783
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: -1058.51843950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6003 -1.9691 -0.0597 3.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8223 -140.6165 -141.5444 -2.7670 0.8553 0.2734

JOB |

Energies

Energy Value Units
SCF Done: -1058.51843431 Eh
Zero-point correction 0.450478 Eh
Thermal correction to Energy 0.475538 Eh
Thermal correction to Enthalpy 0.476483 Eh
Thermal correction to Gibbs Free Energy 0.392519 Eh
Sum of electronic and zero-point Energies -1058.067957 Eh
Sum of electronic and thermal Energies -1058.042896 Eh
Sum of electronic and thermal Enthalpies -1058.041952 Eh
Sum of electronic and thermal Free Energies -1058.125915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5800 1.9880 0.1889 3.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9005 -140.6106 -141.4332 2.5458 -0.7541 0.2784

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