GENERAL INFO

Title: 000022049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1299.12136129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9040 4.7329 1.5880 6.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5152 -165.1314 -152.0844 -13.2430 3.4804 -1.5615

JOB |

Energies

Energy Value Units
SCF Done: -1299.12124135 Eh
Zero-point correction 0.362006 Eh
Thermal correction to Energy 0.387066 Eh
Thermal correction to Enthalpy 0.388010 Eh
Thermal correction to Gibbs Free Energy 0.304424 Eh
Sum of electronic and zero-point Energies -1298.759236 Eh
Sum of electronic and thermal Energies -1298.734176 Eh
Sum of electronic and thermal Enthalpies -1298.733232 Eh
Sum of electronic and thermal Free Energies -1298.816818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0495 -4.1279 -2.5366 6.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0369 -162.3425 -152.6146 14.2299 -1.1036 -3.9380

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