GENERAL INFO

Title: 000060420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45588
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: -1057.32464515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6005 2.2221 -0.1457 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5041 -130.5328 -151.2413 4.0500 0.0340 -2.4589

JOB |

Energies

Energy Value Units
SCF Done: -1057.32458905 Eh
Zero-point correction 0.428877 Eh
Thermal correction to Energy 0.454440 Eh
Thermal correction to Enthalpy 0.455384 Eh
Thermal correction to Gibbs Free Energy 0.368824 Eh
Sum of electronic and zero-point Energies -1056.895712 Eh
Sum of electronic and thermal Energies -1056.870149 Eh
Sum of electronic and thermal Enthalpies -1056.869205 Eh
Sum of electronic and thermal Free Energies -1056.955765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6188 -2.1931 0.1207 4.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3467 -130.1008 -151.5229 4.4083 -0.3687 -0.0877

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