GENERAL INFO

Title: 000038909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24662
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: -1155.91805449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5247 0.6362 0.1097 4.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1321 -165.9201 -145.9839 21.5373 9.6808 -5.6514

JOB |

Energies

Energy Value Units
SCF Done: -1155.91811069 Eh
Zero-point correction 0.483198 Eh
Thermal correction to Energy 0.512631 Eh
Thermal correction to Enthalpy 0.513575 Eh
Thermal correction to Gibbs Free Energy 0.416523 Eh
Sum of electronic and zero-point Energies -1155.434913 Eh
Sum of electronic and thermal Energies -1155.405480 Eh
Sum of electronic and thermal Enthalpies -1155.404535 Eh
Sum of electronic and thermal Free Energies -1155.501587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4387 1.0789 0.1724 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6452 -169.7611 -146.5970 20.8138 9.9243 -7.5642

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