GENERAL INFO

Title: 000073685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1294.31325209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 -5.3712 -5.6941 7.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7191 -130.5527 -166.3011 -7.6782 16.2455 0.9058

JOB |

Energies

Energy Value Units
SCF Done: -1294.31325085 Eh
Zero-point correction 0.274141 Eh
Thermal correction to Energy 0.295896 Eh
Thermal correction to Enthalpy 0.296840 Eh
Thermal correction to Gibbs Free Energy 0.223989 Eh
Sum of electronic and zero-point Energies -1294.039110 Eh
Sum of electronic and thermal Energies -1294.017355 Eh
Sum of electronic and thermal Enthalpies -1294.016411 Eh
Sum of electronic and thermal Free Energies -1294.089262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0145 -5.3081 -5.7552 7.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4511 -130.9021 -166.8796 -7.2672 15.8510 1.8880

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