GENERAL INFO

Title: 000156030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1379.91047517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0608 -5.5160 -2.8359 6.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9810 -168.0109 -181.4381 3.7592 -8.6317 -4.4143

JOB |

Energies

Energy Value Units
SCF Done: -1379.91066140 Eh
Zero-point correction 0.465830 Eh
Thermal correction to Energy 0.493041 Eh
Thermal correction to Enthalpy 0.493985 Eh
Thermal correction to Gibbs Free Energy 0.408582 Eh
Sum of electronic and zero-point Energies -1379.444831 Eh
Sum of electronic and thermal Energies -1379.417620 Eh
Sum of electronic and thermal Enthalpies -1379.416676 Eh
Sum of electronic and thermal Free Energies -1379.502080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9835 -1.1796 -6.1272 6.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9798 -172.6204 -177.4272 9.0671 -2.6461 7.6954

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