GENERAL INFO

Title: 000006814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3338
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: -839.343864246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9395 -1.5691 -5.4566 5.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4167 -94.4320 -101.9521 -1.5773 2.8051 -2.2505

JOB |

Energies

Energy Value Units
SCF Done: -839.343837587 Eh
Zero-point correction 0.204095 Eh
Thermal correction to Energy 0.219436 Eh
Thermal correction to Enthalpy 0.220380 Eh
Thermal correction to Gibbs Free Energy 0.159608 Eh
Sum of electronic and zero-point Energies -839.139742 Eh
Sum of electronic and thermal Energies -839.124402 Eh
Sum of electronic and thermal Enthalpies -839.123458 Eh
Sum of electronic and thermal Free Energies -839.184230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9929 1.8437 -5.3602 5.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1084 -95.1485 -102.0184 -2.7699 1.2804 2.9650

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