GENERAL INFO

Title: 000195349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1081.97022951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6222 1.0370 -0.6121 2.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3856 -148.6584 -149.5788 -5.0959 -1.2234 3.7101

JOB |

Energies

Energy Value Units
SCF Done: -1081.97023339 Eh
Zero-point correction 0.501987 Eh
Thermal correction to Energy 0.531784 Eh
Thermal correction to Enthalpy 0.532728 Eh
Thermal correction to Gibbs Free Energy 0.437835 Eh
Sum of electronic and zero-point Energies -1081.468246 Eh
Sum of electronic and thermal Energies -1081.438449 Eh
Sum of electronic and thermal Enthalpies -1081.437505 Eh
Sum of electronic and thermal Free Energies -1081.532399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6403 0.9761 0.6623 2.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0819 -148.0015 -149.9552 5.3230 -0.8019 -3.5615

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