GENERAL INFO

Title: 000130397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1153.56063915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1292 -1.2910 -2.2699 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1570 -135.8467 -165.3479 -6.2355 11.3245 2.5023

JOB |

Energies

Energy Value Units
SCF Done: -1153.56061489 Eh
Zero-point correction 0.443318 Eh
Thermal correction to Energy 0.468855 Eh
Thermal correction to Enthalpy 0.469799 Eh
Thermal correction to Gibbs Free Energy 0.387130 Eh
Sum of electronic and zero-point Energies -1153.117296 Eh
Sum of electronic and thermal Energies -1153.091760 Eh
Sum of electronic and thermal Enthalpies -1153.090816 Eh
Sum of electronic and thermal Free Energies -1153.173484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1242 -1.1639 -2.3414 3.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5130 -135.1029 -164.6140 -6.6782 12.1974 1.2661

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