GENERAL INFO

Title: 000187692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111406
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: -1228.64202213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8329 1.6850 0.4131 2.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5732 -165.5507 -158.5880 -3.5319 12.8648 2.7006

JOB |

Energies

Energy Value Units
SCF Done: -1228.64210213 Eh
Zero-point correction 0.446189 Eh
Thermal correction to Energy 0.472746 Eh
Thermal correction to Enthalpy 0.473690 Eh
Thermal correction to Gibbs Free Energy 0.388609 Eh
Sum of electronic and zero-point Energies -1228.195914 Eh
Sum of electronic and thermal Energies -1228.169357 Eh
Sum of electronic and thermal Enthalpies -1228.168412 Eh
Sum of electronic and thermal Free Energies -1228.253493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1723 1.1868 -0.4951 2.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0680 -162.5236 -157.3922 8.7980 13.7924 0.8797

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