GENERAL INFO

Title: 000100179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 5
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: -1067.84328652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1941 -1.2430 1.5438 1.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8445 -121.0874 -130.8574 -5.0125 -8.9308 -5.0051

JOB |

Energies

Energy Value Units
SCF Done: -1067.84319557 Eh
Zero-point correction 0.257573 Eh
Thermal correction to Energy 0.273494 Eh
Thermal correction to Enthalpy 0.274439 Eh
Thermal correction to Gibbs Free Energy 0.213315 Eh
Sum of electronic and zero-point Energies -1067.585623 Eh
Sum of electronic and thermal Energies -1067.569701 Eh
Sum of electronic and thermal Enthalpies -1067.568757 Eh
Sum of electronic and thermal Free Energies -1067.629881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1638 1.3427 1.4616 1.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7239 -120.4190 -131.6243 -4.3187 9.1897 4.3146

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