GENERAL INFO

Title: 000107976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84694
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: -1155.91316095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5556 0.3128 0.3573 1.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6119 -149.3358 -147.3768 -10.9394 6.0083 0.8975

JOB |

Energies

Energy Value Units
SCF Done: -1155.91314964 Eh
Zero-point correction 0.491355 Eh
Thermal correction to Energy 0.515723 Eh
Thermal correction to Enthalpy 0.516667 Eh
Thermal correction to Gibbs Free Energy 0.441814 Eh
Sum of electronic and zero-point Energies -1155.421795 Eh
Sum of electronic and thermal Energies -1155.397427 Eh
Sum of electronic and thermal Enthalpies -1155.396483 Eh
Sum of electronic and thermal Free Energies -1155.471335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5525 -0.3347 -0.3513 1.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2378 -149.6028 -147.4207 11.2795 -6.1718 0.9948

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