GENERAL INFO

Title: 000130278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66745
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: -1155.90074268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6680 -2.7490 -2.4259 4.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6926 -165.6181 -140.9453 12.1050 3.9310 8.8763

JOB |

Energies

Energy Value Units
SCF Done: -1155.90061061 Eh
Zero-point correction 0.479966 Eh
Thermal correction to Energy 0.510068 Eh
Thermal correction to Enthalpy 0.511013 Eh
Thermal correction to Gibbs Free Energy 0.413159 Eh
Sum of electronic and zero-point Energies -1155.420644 Eh
Sum of electronic and thermal Energies -1155.390542 Eh
Sum of electronic and thermal Enthalpies -1155.389598 Eh
Sum of electronic and thermal Free Energies -1155.487451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4258 -3.4201 1.7265 4.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9135 -158.4746 -145.6445 -12.0257 2.0354 -11.7621

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