GENERAL INFO

Title: 000231468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33NO2
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: -985.823324896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8686 -0.8146 -0.9002 1.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0240 -150.5801 -143.7316 6.4001 5.7301 7.8143

JOB |

Energies

Energy Value Units
SCF Done: -985.823288955 Eh
Zero-point correction 0.492696 Eh
Thermal correction to Energy 0.518619 Eh
Thermal correction to Enthalpy 0.519563 Eh
Thermal correction to Gibbs Free Energy 0.428919 Eh
Sum of electronic and zero-point Energies -985.330593 Eh
Sum of electronic and thermal Energies -985.304670 Eh
Sum of electronic and thermal Enthalpies -985.303726 Eh
Sum of electronic and thermal Free Energies -985.394369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8738 -0.8287 -0.8821 1.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4928 -150.3447 -144.0561 6.4419 5.9781 7.9613

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