GENERAL INFO

Title: 000196730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1369.51874497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8448 1.4751 0.0700 3.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3690 -163.2341 -161.2739 -14.7773 -2.4776 0.0346

JOB |

Energies

Energy Value Units
SCF Done: -1369.51874370 Eh
Zero-point correction 0.276564 Eh
Thermal correction to Energy 0.299072 Eh
Thermal correction to Enthalpy 0.300016 Eh
Thermal correction to Gibbs Free Energy 0.225232 Eh
Sum of electronic and zero-point Energies -1369.242180 Eh
Sum of electronic and thermal Energies -1369.219672 Eh
Sum of electronic and thermal Enthalpies -1369.218728 Eh
Sum of electronic and thermal Free Energies -1369.293512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8503 1.4653 -0.0290 3.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0728 -163.2108 -161.3220 15.0644 -1.2372 0.0982

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