GENERAL INFO

Title: 000160361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -1083.12122066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5368 -1.8213 -3.1385 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2690 -147.6169 -151.8851 3.5447 9.0153 1.6828

JOB |

Energies

Energy Value Units
SCF Done: -1083.12105632 Eh
Zero-point correction 0.523505 Eh
Thermal correction to Energy 0.552235 Eh
Thermal correction to Enthalpy 0.553179 Eh
Thermal correction to Gibbs Free Energy 0.460818 Eh
Sum of electronic and zero-point Energies -1082.597551 Eh
Sum of electronic and thermal Energies -1082.568821 Eh
Sum of electronic and thermal Enthalpies -1082.567877 Eh
Sum of electronic and thermal Free Energies -1082.660239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4993 -1.0450 3.4915 3.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3060 -148.7582 -150.9453 -1.2135 9.8419 -2.1633

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