GENERAL INFO

Title: 000161885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101472
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: -1155.92625503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7906 -3.1648 1.7851 3.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4952 -143.4806 -154.6417 -10.8963 -6.4016 4.4379

JOB |

Energies

Energy Value Units
SCF Done: -1155.92613716 Eh
Zero-point correction 0.484301 Eh
Thermal correction to Energy 0.511487 Eh
Thermal correction to Enthalpy 0.512432 Eh
Thermal correction to Gibbs Free Energy 0.422474 Eh
Sum of electronic and zero-point Energies -1155.441836 Eh
Sum of electronic and thermal Energies -1155.414650 Eh
Sum of electronic and thermal Enthalpies -1155.413706 Eh
Sum of electronic and thermal Free Energies -1155.503664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7111 3.3937 -1.3439 3.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2178 -145.2858 -153.1711 10.3248 7.8438 5.7114

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