GENERAL INFO

Title: 000128578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 O 4
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: -1136.06023659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8118 1.6036 -1.0697 4.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3598 -137.3040 -163.2390 4.9437 -15.2482 -8.7062

JOB |

Energies

Energy Value Units
SCF Done: -1136.06017225 Eh
Zero-point correction 0.496549 Eh
Thermal correction to Energy 0.525447 Eh
Thermal correction to Enthalpy 0.526391 Eh
Thermal correction to Gibbs Free Energy 0.432962 Eh
Sum of electronic and zero-point Energies -1135.563623 Eh
Sum of electronic and thermal Energies -1135.534725 Eh
Sum of electronic and thermal Enthalpies -1135.533781 Eh
Sum of electronic and thermal Free Energies -1135.627210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0381 -1.2769 -0.5634 4.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9423 -135.3840 -161.5732 1.4272 13.4281 8.5738

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