GENERAL INFO

Title: 000197213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO4
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: -1132.43071265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7210 1.9819 0.5696 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1203 -144.1861 -143.5395 6.9729 4.7275 2.8756

JOB |

Energies

Energy Value Units
SCF Done: -1132.43070396 Eh
Zero-point correction 0.433646 Eh
Thermal correction to Energy 0.458699 Eh
Thermal correction to Enthalpy 0.459643 Eh
Thermal correction to Gibbs Free Energy 0.378215 Eh
Sum of electronic and zero-point Energies -1131.997058 Eh
Sum of electronic and thermal Energies -1131.972005 Eh
Sum of electronic and thermal Enthalpies -1131.971061 Eh
Sum of electronic and thermal Free Energies -1132.052489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8558 1.8992 0.6557 2.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1638 -145.1076 -143.4474 5.6305 4.9615 2.3804

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