GENERAL INFO

Title: 000170569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1372.90945536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3220 -1.0337 1.6544 3.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4106 -156.7574 -159.6075 6.7581 5.2193 1.1033

JOB |

Energies

Energy Value Units
SCF Done: -1372.90947914 Eh
Zero-point correction 0.341444 Eh
Thermal correction to Energy 0.368457 Eh
Thermal correction to Enthalpy 0.369401 Eh
Thermal correction to Gibbs Free Energy 0.282203 Eh
Sum of electronic and zero-point Energies -1372.568035 Eh
Sum of electronic and thermal Energies -1372.541023 Eh
Sum of electronic and thermal Enthalpies -1372.540078 Eh
Sum of electronic and thermal Free Energies -1372.627276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3282 -0.9219 1.7120 3.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1986 -157.9063 -158.7829 7.7441 2.9043 1.7959

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