GENERAL INFO

Title: 000026248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1331.43361400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7342 -2.3891 -3.6593 4.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6238 -144.1520 -164.8418 15.9430 -2.8435 4.5752

JOB |

Energies

Energy Value Units
SCF Done: -1331.43362031 Eh
Zero-point correction 0.268847 Eh
Thermal correction to Energy 0.293062 Eh
Thermal correction to Enthalpy 0.294007 Eh
Thermal correction to Gibbs Free Energy 0.212936 Eh
Sum of electronic and zero-point Energies -1331.164773 Eh
Sum of electronic and thermal Energies -1331.140558 Eh
Sum of electronic and thermal Enthalpies -1331.139614 Eh
Sum of electronic and thermal Free Energies -1331.220684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9129 2.1581 -3.7143 4.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1715 -141.3570 -164.2242 18.0295 3.6910 -3.9774

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