GENERAL INFO

Title: 000037058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23471
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: -1155.93293406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4145 -1.6642 3.2536 3.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7576 -136.8695 -154.4788 7.6973 9.1937 -13.1629

JOB |

Energies

Energy Value Units
SCF Done: -1155.93289892 Eh
Zero-point correction 0.487691 Eh
Thermal correction to Energy 0.515022 Eh
Thermal correction to Enthalpy 0.515967 Eh
Thermal correction to Gibbs Free Energy 0.426715 Eh
Sum of electronic and zero-point Energies -1155.445208 Eh
Sum of electronic and thermal Energies -1155.417877 Eh
Sum of electronic and thermal Enthalpies -1155.416932 Eh
Sum of electronic and thermal Free Energies -1155.506184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2755 -0.8864 3.5972 3.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8129 -145.8018 -146.6038 11.9391 5.0560 -15.9783

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