GENERAL INFO

Title: 000131939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1267.90007499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6268 -1.3706 0.6161 2.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1626 -163.3647 -159.9510 -9.3616 -5.0757 6.2112

JOB |

Energies

Energy Value Units
SCF Done: -1267.90005067 Eh
Zero-point correction 0.469344 Eh
Thermal correction to Energy 0.501070 Eh
Thermal correction to Enthalpy 0.502014 Eh
Thermal correction to Gibbs Free Energy 0.401091 Eh
Sum of electronic and zero-point Energies -1267.430707 Eh
Sum of electronic and thermal Energies -1267.398981 Eh
Sum of electronic and thermal Enthalpies -1267.398037 Eh
Sum of electronic and thermal Free Energies -1267.498960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6204 -1.1020 -1.0309 2.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7571 -159.2842 -163.4530 10.3644 -1.8237 -6.7913

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