GENERAL INFO

Title: 000200178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 O 5
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: -1211.13205919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1780 -1.5921 1.0881 3.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4250 -150.9513 -150.7256 -6.8869 7.1524 0.7973

JOB |

Energies

Energy Value Units
SCF Done: -1211.13192219 Eh
Zero-point correction 0.504785 Eh
Thermal correction to Energy 0.532255 Eh
Thermal correction to Enthalpy 0.533199 Eh
Thermal correction to Gibbs Free Energy 0.439980 Eh
Sum of electronic and zero-point Energies -1210.627137 Eh
Sum of electronic and thermal Energies -1210.599668 Eh
Sum of electronic and thermal Enthalpies -1210.598723 Eh
Sum of electronic and thermal Free Energies -1210.691942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6271 0.8111 0.0595 3.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0716 -150.9336 -153.7201 -6.3020 -0.7081 -3.2681

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