GENERAL INFO

Title: 000173848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1418.29656961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0324 0.2784 0.1134 5.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2893 -155.4549 -169.2034 2.5742 -6.6985 -9.2039

JOB |

Energies

Energy Value Units
SCF Done: -1418.29646303 Eh
Zero-point correction 0.482701 Eh
Thermal correction to Energy 0.512919 Eh
Thermal correction to Enthalpy 0.513864 Eh
Thermal correction to Gibbs Free Energy 0.419892 Eh
Sum of electronic and zero-point Energies -1417.813762 Eh
Sum of electronic and thermal Energies -1417.783544 Eh
Sum of electronic and thermal Enthalpies -1417.782599 Eh
Sum of electronic and thermal Free Energies -1417.876571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9557 0.9138 -0.0844 5.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3376 -158.6357 -168.0580 9.5493 -9.6521 -9.0382

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