GENERAL INFO

Title: 000074083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 3
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: -763.012281231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6676 -4.6288 -0.3790 4.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8085 -93.4553 -102.6503 -3.0663 -1.6678 -3.0841

JOB |

Energies

Energy Value Units
SCF Done: -763.012291839 Eh
Zero-point correction 0.179535 Eh
Thermal correction to Energy 0.192402 Eh
Thermal correction to Enthalpy 0.193346 Eh
Thermal correction to Gibbs Free Energy 0.139596 Eh
Sum of electronic and zero-point Energies -762.832757 Eh
Sum of electronic and thermal Energies -762.819890 Eh
Sum of electronic and thermal Enthalpies -762.818946 Eh
Sum of electronic and thermal Free Energies -762.872696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7554 4.5940 -0.4048 4.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6408 -92.9899 -102.6876 -3.0182 1.8018 3.0038

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