GENERAL INFO

Title: 000041880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 7
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: -1305.05458183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5193 1.0419 4.6856 5.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4966 -165.0438 -169.8856 8.0971 4.7801 -3.8651

JOB |

Energies

Energy Value Units
SCF Done: -1305.05443837 Eh
Zero-point correction 0.471799 Eh
Thermal correction to Energy 0.501724 Eh
Thermal correction to Enthalpy 0.502669 Eh
Thermal correction to Gibbs Free Energy 0.406124 Eh
Sum of electronic and zero-point Energies -1304.582640 Eh
Sum of electronic and thermal Energies -1304.552714 Eh
Sum of electronic and thermal Enthalpies -1304.551770 Eh
Sum of electronic and thermal Free Energies -1304.648315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4513 0.9962 -4.7174 5.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4325 -166.0926 -170.0690 -4.8859 5.2464 4.2099

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