GENERAL INFO

Title: 000092275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1456.25879930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9883 -1.5651 5.2082 5.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0868 -153.3305 -189.7482 -11.4098 -1.5072 -0.6613

JOB |

Energies

Energy Value Units
SCF Done: -1456.25878353 Eh
Zero-point correction 0.483946 Eh
Thermal correction to Energy 0.516169 Eh
Thermal correction to Enthalpy 0.517113 Eh
Thermal correction to Gibbs Free Energy 0.413706 Eh
Sum of electronic and zero-point Energies -1455.774837 Eh
Sum of electronic and thermal Energies -1455.742614 Eh
Sum of electronic and thermal Enthalpies -1455.741670 Eh
Sum of electronic and thermal Free Energies -1455.845077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1605 -1.7885 5.1003 5.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6994 -174.6933 -182.2834 -15.3097 -9.2524 9.6419

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