GENERAL INFO

Title: 000262150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO2
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: -983.350533070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5229 -2.7198 -1.5406 3.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7675 -131.3405 -145.2715 -17.3437 -0.8029 -6.0808

JOB |

Energies

Energy Value Units
SCF Done: -983.350467921 Eh
Zero-point correction 0.449526 Eh
Thermal correction to Energy 0.471409 Eh
Thermal correction to Enthalpy 0.472353 Eh
Thermal correction to Gibbs Free Energy 0.397101 Eh
Sum of electronic and zero-point Energies -982.900942 Eh
Sum of electronic and thermal Energies -982.879059 Eh
Sum of electronic and thermal Enthalpies -982.878115 Eh
Sum of electronic and thermal Free Energies -982.953367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3895 -2.8397 1.4478 3.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9209 -133.2142 -144.6436 17.1406 0.7433 7.2567

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