GENERAL INFO

Title: 000129737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 8
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: -1380.16537933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1423 -1.2356 4.2543 5.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8832 -175.3081 -160.2497 10.0276 7.3077 2.8247

JOB |

Energies

Energy Value Units
SCF Done: -1380.16532852 Eh
Zero-point correction 0.477831 Eh
Thermal correction to Energy 0.505074 Eh
Thermal correction to Enthalpy 0.506018 Eh
Thermal correction to Gibbs Free Energy 0.427015 Eh
Sum of electronic and zero-point Energies -1379.687498 Eh
Sum of electronic and thermal Energies -1379.660255 Eh
Sum of electronic and thermal Enthalpies -1379.659310 Eh
Sum of electronic and thermal Free Energies -1379.738314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1984 -1.0273 -4.2684 5.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8782 -175.6842 -160.5028 -10.0707 7.3648 -3.2013

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