GENERAL INFO

Title: 000223231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H35NO
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: -911.830071741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2872 1.5148 -0.4275 1.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4989 -126.4496 -140.0865 3.6331 -0.9268 0.4112

JOB |

Energies

Energy Value Units
SCF Done: -911.830062190 Eh
Zero-point correction 0.505068 Eh
Thermal correction to Energy 0.531971 Eh
Thermal correction to Enthalpy 0.532915 Eh
Thermal correction to Gibbs Free Energy 0.448865 Eh
Sum of electronic and zero-point Energies -911.324994 Eh
Sum of electronic and thermal Energies -911.298092 Eh
Sum of electronic and thermal Enthalpies -911.297147 Eh
Sum of electronic and thermal Free Energies -911.381197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2175 1.5241 0.4352 1.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8045 -126.1075 -140.0809 -3.2414 -0.9808 -0.2822

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