GENERAL INFO

Title: 000058815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1057.32491560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0409 -0.7778 -1.5607 2.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8231 -136.0476 -142.2503 -6.2404 -7.8016 1.9150

JOB |

Energies

Energy Value Units
SCF Done: -1057.32490897 Eh
Zero-point correction 0.429875 Eh
Thermal correction to Energy 0.453674 Eh
Thermal correction to Enthalpy 0.454618 Eh
Thermal correction to Gibbs Free Energy 0.372743 Eh
Sum of electronic and zero-point Energies -1056.895034 Eh
Sum of electronic and thermal Energies -1056.871235 Eh
Sum of electronic and thermal Enthalpies -1056.870291 Eh
Sum of electronic and thermal Free Energies -1056.952165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1638 -0.9880 1.2443 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0765 -136.8323 -142.8345 8.3386 -5.9281 0.5122

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