GENERAL INFO

Title: 000216238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO4
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: -1094.46551738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5849 -0.2962 -0.1923 0.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6944 -133.5283 -151.8388 -11.5484 -4.1871 -8.6527

JOB |

Energies

Energy Value Units
SCF Done: -1094.46555815 Eh
Zero-point correction 0.425590 Eh
Thermal correction to Energy 0.451845 Eh
Thermal correction to Enthalpy 0.452789 Eh
Thermal correction to Gibbs Free Energy 0.366702 Eh
Sum of electronic and zero-point Energies -1094.039969 Eh
Sum of electronic and thermal Energies -1094.013713 Eh
Sum of electronic and thermal Enthalpies -1094.012769 Eh
Sum of electronic and thermal Free Energies -1094.098856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5782 -0.3112 0.1895 0.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0889 -133.8280 -152.1294 11.1516 -4.7465 8.1260

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