GENERAL INFO

Title: 000073411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44406
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: -1228.71127637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4901 -4.1913 -2.6205 6.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3446 -152.7706 -162.7651 16.7634 -9.1754 -6.7319

JOB |

Energies

Energy Value Units
SCF Done: -1228.71120757 Eh
Zero-point correction 0.446026 Eh
Thermal correction to Energy 0.473298 Eh
Thermal correction to Enthalpy 0.474242 Eh
Thermal correction to Gibbs Free Energy 0.388338 Eh
Sum of electronic and zero-point Energies -1228.265182 Eh
Sum of electronic and thermal Energies -1228.237910 Eh
Sum of electronic and thermal Enthalpies -1228.236965 Eh
Sum of electronic and thermal Free Energies -1228.322869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8902 3.9638 -2.4026 6.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7861 -150.4338 -159.0818 15.1240 10.6777 10.9897

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