GENERAL INFO

Title: 000107746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84791
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: -1155.83621764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5705 1.9087 -2.9316 3.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2023 -154.0700 -156.2633 -23.4732 1.2065 -4.9998

JOB |

Energies

Energy Value Units
SCF Done: -1155.83620323 Eh
Zero-point correction 0.484543 Eh
Thermal correction to Energy 0.512761 Eh
Thermal correction to Enthalpy 0.513705 Eh
Thermal correction to Gibbs Free Energy 0.421380 Eh
Sum of electronic and zero-point Energies -1155.351661 Eh
Sum of electronic and thermal Energies -1155.323442 Eh
Sum of electronic and thermal Enthalpies -1155.322498 Eh
Sum of electronic and thermal Free Energies -1155.414823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7530 0.3038 3.4505 3.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7189 -158.6229 -150.8730 20.0011 12.3323 4.5958

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