GENERAL INFO

Title: 000123755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1332.39318775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8125 -1.7410 -4.0228 4.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3759 -136.9013 -183.6081 7.9230 -8.4271 -1.5494

JOB |

Energies

Energy Value Units
SCF Done: -1332.39319258 Eh
Zero-point correction 0.279898 Eh
Thermal correction to Energy 0.302153 Eh
Thermal correction to Enthalpy 0.303098 Eh
Thermal correction to Gibbs Free Energy 0.228131 Eh
Sum of electronic and zero-point Energies -1332.113294 Eh
Sum of electronic and thermal Energies -1332.091039 Eh
Sum of electronic and thermal Enthalpies -1332.090095 Eh
Sum of electronic and thermal Free Energies -1332.165062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8517 1.6890 -4.0369 4.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1974 -136.9038 -183.5332 8.0535 7.9136 0.8120

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