GENERAL INFO

Title: 000164724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100482
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: -1155.89463743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3901 -2.3724 0.6685 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9370 -152.5620 -141.0954 -5.5169 1.6050 -3.9280

JOB |

Energies

Energy Value Units
SCF Done: -1155.89457499 Eh
Zero-point correction 0.483677 Eh
Thermal correction to Energy 0.511784 Eh
Thermal correction to Enthalpy 0.512729 Eh
Thermal correction to Gibbs Free Energy 0.420255 Eh
Sum of electronic and zero-point Energies -1155.410898 Eh
Sum of electronic and thermal Energies -1155.382791 Eh
Sum of electronic and thermal Enthalpies -1155.381846 Eh
Sum of electronic and thermal Free Energies -1155.474320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4845 -2.2739 0.7977 2.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4890 -153.2345 -140.7704 -6.0462 3.5106 -2.6869

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