GENERAL INFO

Title: 000122348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92029
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: -1155.91728074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7521 0.7481 -1.5254 1.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4864 -162.8622 -159.9765 13.7367 9.4231 -7.2286

JOB |

Energies

Energy Value Units
SCF Done: -1155.91732521 Eh
Zero-point correction 0.483537 Eh
Thermal correction to Energy 0.512876 Eh
Thermal correction to Enthalpy 0.513820 Eh
Thermal correction to Gibbs Free Energy 0.418583 Eh
Sum of electronic and zero-point Energies -1155.433789 Eh
Sum of electronic and thermal Energies -1155.404449 Eh
Sum of electronic and thermal Enthalpies -1155.403505 Eh
Sum of electronic and thermal Free Energies -1155.498742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7568 -0.7199 -1.5367 1.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9473 -163.3939 -159.7264 13.4017 -8.8998 7.4443

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