GENERAL INFO

Title: 000091746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58891
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: -1057.33744373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5221 -3.0065 -0.3654 3.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1758 -154.6354 -138.8978 10.4477 -0.4320 -6.0780

JOB |

Energies

Energy Value Units
SCF Done: -1057.33743886 Eh
Zero-point correction 0.424055 Eh
Thermal correction to Energy 0.450117 Eh
Thermal correction to Enthalpy 0.451061 Eh
Thermal correction to Gibbs Free Energy 0.365362 Eh
Sum of electronic and zero-point Energies -1056.913384 Eh
Sum of electronic and thermal Energies -1056.887322 Eh
Sum of electronic and thermal Enthalpies -1056.886378 Eh
Sum of electronic and thermal Free Energies -1056.972077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5054 -3.0342 0.1302 3.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7270 -155.9913 -137.3607 10.0535 -1.9825 -3.1724

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