GENERAL INFO

Title: 000183466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1374.12573797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8948 1.1048 0.0994 4.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3346 -166.9510 -160.4950 -17.6960 -0.3034 5.6125

JOB |

Energies

Energy Value Units
SCF Done: -1374.12568690 Eh
Zero-point correction 0.362792 Eh
Thermal correction to Energy 0.391310 Eh
Thermal correction to Enthalpy 0.392255 Eh
Thermal correction to Gibbs Free Energy 0.302543 Eh
Sum of electronic and zero-point Energies -1373.762894 Eh
Sum of electronic and thermal Energies -1373.734376 Eh
Sum of electronic and thermal Enthalpies -1373.733432 Eh
Sum of electronic and thermal Free Energies -1373.823143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8927 1.1019 0.1763 4.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2477 -166.4315 -161.0712 -18.5844 4.0306 5.4221

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