GENERAL INFO

Title: 000187211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111861
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: -992.800459524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2674 -0.0883 -0.0478 6.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2265 -107.1733 -134.3135 -11.5125 -0.1632 0.0913

JOB |

Energies

Energy Value Units
SCF Done: -992.800464804 Eh
Zero-point correction 0.252840 Eh
Thermal correction to Energy 0.268981 Eh
Thermal correction to Enthalpy 0.269925 Eh
Thermal correction to Gibbs Free Energy 0.210160 Eh
Sum of electronic and zero-point Energies -992.547625 Eh
Sum of electronic and thermal Energies -992.531484 Eh
Sum of electronic and thermal Enthalpies -992.530540 Eh
Sum of electronic and thermal Free Energies -992.590305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2678 0.0700 0.0028 6.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0446 -107.2544 -134.3150 10.9293 0.0083 0.0081

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