GENERAL INFO

Title: 000241256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31NO3
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: -1059.70086584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5816 -3.8101 1.2405 4.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0690 -155.1204 -147.3437 7.7943 -5.5066 3.6861

JOB |

Energies

Energy Value Units
SCF Done: -1059.70080657 Eh
Zero-point correction 0.474629 Eh
Thermal correction to Energy 0.499687 Eh
Thermal correction to Enthalpy 0.500631 Eh
Thermal correction to Gibbs Free Energy 0.416242 Eh
Sum of electronic and zero-point Energies -1059.226177 Eh
Sum of electronic and thermal Energies -1059.201119 Eh
Sum of electronic and thermal Enthalpies -1059.200175 Eh
Sum of electronic and thermal Free Energies -1059.284565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1319 -4.1071 1.1445 4.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7380 -156.6203 -147.0233 4.6486 -5.1614 3.9891

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