GENERAL INFO

Title: 000071271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1118.83135085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3747 -1.3754 0.3163 1.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7465 -160.6815 -149.2439 -13.3021 -8.9986 -13.0505

JOB |

Energies

Energy Value Units
SCF Done: -1118.83135861 Eh
Zero-point correction 0.489575 Eh
Thermal correction to Energy 0.516661 Eh
Thermal correction to Enthalpy 0.517605 Eh
Thermal correction to Gibbs Free Energy 0.425317 Eh
Sum of electronic and zero-point Energies -1118.341784 Eh
Sum of electronic and thermal Energies -1118.314697 Eh
Sum of electronic and thermal Enthalpies -1118.313753 Eh
Sum of electronic and thermal Free Energies -1118.406041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3930 -1.3764 -0.2884 1.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1003 -159.8847 -149.7816 13.1525 -9.4392 13.1106

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