GENERAL INFO

Title: 000163916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 4
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: -1079.51617854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6970 0.3524 -3.0490 3.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5954 -135.5139 -150.2548 -15.1455 -7.3779 2.8834

JOB |

Energies

Energy Value Units
SCF Done: -1079.51610662 Eh
Zero-point correction 0.460474 Eh
Thermal correction to Energy 0.485751 Eh
Thermal correction to Enthalpy 0.486696 Eh
Thermal correction to Gibbs Free Energy 0.406269 Eh
Sum of electronic and zero-point Energies -1079.055633 Eh
Sum of electronic and thermal Energies -1079.030355 Eh
Sum of electronic and thermal Enthalpies -1079.029411 Eh
Sum of electronic and thermal Free Energies -1079.109838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7011 -0.2156 -3.0604 3.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5236 -134.3995 -149.9366 -15.2686 6.5559 -2.3067

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