GENERAL INFO

Title: 000104940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 6
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: -1182.22542053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2318 -4.0012 -2.3582 4.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9765 -131.1071 -138.1607 -1.4839 -8.1243 -7.6308

JOB |

Energies

Energy Value Units
SCF Done: -1182.22540982 Eh
Zero-point correction 0.285597 Eh
Thermal correction to Energy 0.305665 Eh
Thermal correction to Enthalpy 0.306609 Eh
Thermal correction to Gibbs Free Energy 0.236853 Eh
Sum of electronic and zero-point Energies -1181.939812 Eh
Sum of electronic and thermal Energies -1181.919745 Eh
Sum of electronic and thermal Enthalpies -1181.918801 Eh
Sum of electronic and thermal Free Energies -1181.988557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1250 -3.8814 2.5578 4.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6149 -129.9514 -139.7183 0.0707 -8.6191 7.0373

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