GENERAL INFO

Title: 000127494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66622
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: -1153.56180885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4761 -1.2414 0.7870 6.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2834 -150.0475 -145.5284 25.0513 -10.8897 10.3110

JOB |

Energies

Energy Value Units
SCF Done: -1153.56168758 Eh
Zero-point correction 0.446693 Eh
Thermal correction to Energy 0.470337 Eh
Thermal correction to Enthalpy 0.471281 Eh
Thermal correction to Gibbs Free Energy 0.395394 Eh
Sum of electronic and zero-point Energies -1153.114995 Eh
Sum of electronic and thermal Energies -1153.091351 Eh
Sum of electronic and thermal Enthalpies -1153.090406 Eh
Sum of electronic and thermal Free Energies -1153.166294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4556 -1.4895 -0.4625 6.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6587 -156.1850 -140.1527 -27.4810 -3.4286 -7.6117

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