GENERAL INFO

Title: 000008328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -838.193546316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0004 -0.0131 0.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9536 -108.4565 -105.1782 -18.2668 0.0027 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -838.193518916 Eh
Zero-point correction 0.183911 Eh
Thermal correction to Energy 0.196693 Eh
Thermal correction to Enthalpy 0.197637 Eh
Thermal correction to Gibbs Free Energy 0.145054 Eh
Sum of electronic and zero-point Energies -838.009608 Eh
Sum of electronic and thermal Energies -837.996826 Eh
Sum of electronic and thermal Enthalpies -837.995882 Eh
Sum of electronic and thermal Free Energies -838.048464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0004 0.0130 0.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6498 -106.7613 -105.1779 18.9857 -0.0027 0.0007

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