GENERAL INFO

Title: 000039196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 N 2 O 3
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: -1116.23416546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1500 0.0239 -0.9897 1.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2611 -146.0319 -156.0449 8.6626 -5.8770 0.3911

JOB |

Energies

Energy Value Units
SCF Done: -1116.23412228 Eh
Zero-point correction 0.510398 Eh
Thermal correction to Energy 0.539097 Eh
Thermal correction to Enthalpy 0.540041 Eh
Thermal correction to Gibbs Free Energy 0.447002 Eh
Sum of electronic and zero-point Energies -1115.723724 Eh
Sum of electronic and thermal Energies -1115.695026 Eh
Sum of electronic and thermal Enthalpies -1115.694082 Eh
Sum of electronic and thermal Free Energies -1115.787120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1335 0.1989 0.9724 1.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8081 -146.5448 -155.7728 -6.9839 7.1963 -1.6536

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