GENERAL INFO

Title: 000173705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1155.94570510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2562 -2.0125 1.9823 3.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7503 -159.4552 -150.6611 -9.8677 2.8050 8.2600

JOB |

Energies

Energy Value Units
SCF Done: -1155.94571330 Eh
Zero-point correction 0.483631 Eh
Thermal correction to Energy 0.512968 Eh
Thermal correction to Enthalpy 0.513913 Eh
Thermal correction to Gibbs Free Energy 0.417219 Eh
Sum of electronic and zero-point Energies -1155.462083 Eh
Sum of electronic and thermal Energies -1155.432745 Eh
Sum of electronic and thermal Enthalpies -1155.431801 Eh
Sum of electronic and thermal Free Energies -1155.528495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2905 1.9311 -2.0236 3.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0934 -159.4015 -151.1358 9.7372 -2.9858 8.5625

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