GENERAL INFO

Title: 000124967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -876.171791032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2025 -5.0451 -0.0015 5.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7593 -112.9460 -111.9994 -12.6921 -0.0011 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -876.171784690 Eh
Zero-point correction 0.189477 Eh
Thermal correction to Energy 0.203211 Eh
Thermal correction to Enthalpy 0.204155 Eh
Thermal correction to Gibbs Free Energy 0.148867 Eh
Sum of electronic and zero-point Energies -875.982308 Eh
Sum of electronic and thermal Energies -875.968573 Eh
Sum of electronic and thermal Enthalpies -875.967629 Eh
Sum of electronic and thermal Free Energies -876.022918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2473 -5.0254 -0.0015 5.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1476 -112.6588 -111.9992 -13.0976 -0.0017 -0.0045

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