GENERAL INFO

Title: 000011056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 4
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: -992.724127110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0006 0.2460 0.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3851 -144.5524 -120.5320 -12.8893 -0.0056 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -992.724127588 Eh
Zero-point correction 0.249982 Eh
Thermal correction to Energy 0.267896 Eh
Thermal correction to Enthalpy 0.268840 Eh
Thermal correction to Gibbs Free Energy 0.203163 Eh
Sum of electronic and zero-point Energies -992.474145 Eh
Sum of electronic and thermal Energies -992.456232 Eh
Sum of electronic and thermal Enthalpies -992.455288 Eh
Sum of electronic and thermal Free Energies -992.520964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 -0.2460 0.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3544 -144.5831 -120.5425 12.8198 -0.0009 0.0075

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