GENERAL INFO

Title: 000180827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106541
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: -1155.91371229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8824 -1.3279 2.0125 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5355 -147.5749 -151.3180 2.1403 -10.5365 7.3695

JOB |

Energies

Energy Value Units
SCF Done: -1155.91367984 Eh
Zero-point correction 0.485711 Eh
Thermal correction to Energy 0.514284 Eh
Thermal correction to Enthalpy 0.515229 Eh
Thermal correction to Gibbs Free Energy 0.422661 Eh
Sum of electronic and zero-point Energies -1155.427969 Eh
Sum of electronic and thermal Energies -1155.399395 Eh
Sum of electronic and thermal Enthalpies -1155.398451 Eh
Sum of electronic and thermal Free Energies -1155.491018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9396 -2.3277 0.2556 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3452 -155.4300 -140.8528 -8.1114 -0.0426 1.1905

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