GENERAL INFO

Title: 000096533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -839.378113488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7608 0.0000 3.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4882 -99.7466 -106.9638 0.0000 -3.0947 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -839.378112789 Eh
Zero-point correction 0.205533 Eh
Thermal correction to Energy 0.220531 Eh
Thermal correction to Enthalpy 0.221475 Eh
Thermal correction to Gibbs Free Energy 0.161864 Eh
Sum of electronic and zero-point Energies -839.172579 Eh
Sum of electronic and thermal Energies -839.157581 Eh
Sum of electronic and thermal Enthalpies -839.156637 Eh
Sum of electronic and thermal Free Energies -839.216249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7608 0.0000 3.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5107 -99.2776 -106.9414 0.0000 3.1928 0.0000

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