GENERAL INFO

Title: 000272009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO4
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: -1133.71174671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1589 -0.3737 0.4675 0.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0824 -132.6834 -152.1248 -8.8871 0.9199 -4.5664

JOB |

Energies

Energy Value Units
SCF Done: -1133.71166561 Eh
Zero-point correction 0.455936 Eh
Thermal correction to Energy 0.481181 Eh
Thermal correction to Enthalpy 0.482125 Eh
Thermal correction to Gibbs Free Energy 0.397194 Eh
Sum of electronic and zero-point Energies -1133.255730 Eh
Sum of electronic and thermal Energies -1133.230485 Eh
Sum of electronic and thermal Enthalpies -1133.229540 Eh
Sum of electronic and thermal Free Energies -1133.314472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1195 0.4086 0.4502 0.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4768 -133.8768 -152.5567 -9.7790 -0.6874 3.4183

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