GENERAL INFO

Title: 000195751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1416.79336524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7688 -0.6347 1.7308 4.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2512 -174.7262 -182.8298 -2.2999 -15.5693 14.9224

JOB |

Energies

Energy Value Units
SCF Done: -1416.79338480 Eh
Zero-point correction 0.440925 Eh
Thermal correction to Energy 0.471673 Eh
Thermal correction to Enthalpy 0.472617 Eh
Thermal correction to Gibbs Free Energy 0.376679 Eh
Sum of electronic and zero-point Energies -1416.352460 Eh
Sum of electronic and thermal Energies -1416.321712 Eh
Sum of electronic and thermal Enthalpies -1416.320767 Eh
Sum of electronic and thermal Free Energies -1416.416706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7743 -0.2167 -1.8197 4.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8470 -172.1222 -185.7835 1.8645 -14.9508 -12.6936

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