GENERAL INFO

Title: 000127568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 6
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: -1228.58272429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 1.0484 -0.5239 1.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9772 -156.0994 -157.8386 -6.9837 -10.0646 -3.1239

JOB |

Energies

Energy Value Units
SCF Done: -1228.58272538 Eh
Zero-point correction 0.443119 Eh
Thermal correction to Energy 0.469764 Eh
Thermal correction to Enthalpy 0.470708 Eh
Thermal correction to Gibbs Free Energy 0.388840 Eh
Sum of electronic and zero-point Energies -1228.139606 Eh
Sum of electronic and thermal Energies -1228.112961 Eh
Sum of electronic and thermal Enthalpies -1228.112017 Eh
Sum of electronic and thermal Free Energies -1228.193885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0781 -0.9945 -0.6147 1.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5816 -157.7262 -157.5078 -8.7269 9.3045 4.0076

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