GENERAL INFO

Title: 000291725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O6
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: -1305.92884674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1605 0.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2161 -162.7278 -154.7173 -9.9609 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1305.92885833 Eh
Zero-point correction 0.479311 Eh
Thermal correction to Energy 0.509843 Eh
Thermal correction to Enthalpy 0.510788 Eh
Thermal correction to Gibbs Free Energy 0.414690 Eh
Sum of electronic and zero-point Energies -1305.449548 Eh
Sum of electronic and thermal Energies -1305.419015 Eh
Sum of electronic and thermal Enthalpies -1305.418071 Eh
Sum of electronic and thermal Free Energies -1305.514169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1605 0.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5931 -162.3493 -154.7186 -9.8304 0.0005 0.0001

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