GENERAL INFO

Title: 000092735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1375.39621811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4544 -0.3077 -1.9958 2.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6618 -159.1016 -159.8044 -11.1536 -0.3915 0.8925

JOB |

Energies

Energy Value Units
SCF Done: -1375.39614648 Eh
Zero-point correction 0.390193 Eh
Thermal correction to Energy 0.416424 Eh
Thermal correction to Enthalpy 0.417368 Eh
Thermal correction to Gibbs Free Energy 0.331594 Eh
Sum of electronic and zero-point Energies -1375.005954 Eh
Sum of electronic and thermal Energies -1374.979722 Eh
Sum of electronic and thermal Enthalpies -1374.978778 Eh
Sum of electronic and thermal Free Energies -1375.064552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -0.0729 -2.0540 2.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2699 -152.3875 -160.0114 -11.1108 -0.2988 -0.4779

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