GENERAL INFO

Title: 000238774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O4
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: -992.689591018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3173 0.0000 0.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2895 -114.2366 -149.7748 0.0027 17.0049 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -992.689581713 Eh
Zero-point correction 0.248625 Eh
Thermal correction to Energy 0.266755 Eh
Thermal correction to Enthalpy 0.267699 Eh
Thermal correction to Gibbs Free Energy 0.199149 Eh
Sum of electronic and zero-point Energies -992.440957 Eh
Sum of electronic and thermal Energies -992.422827 Eh
Sum of electronic and thermal Enthalpies -992.421882 Eh
Sum of electronic and thermal Free Energies -992.490433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3173 0.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8929 -151.1716 -114.4261 -13.8403 -0.0001 -0.0003

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