GENERAL INFO

Title: 000011342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -764.199704905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6474 -2.0708 0.0416 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8371 -87.4183 -104.7398 -9.8336 0.1996 -0.4391

JOB |

Energies

Energy Value Units
SCF Done: -764.199735006 Eh
Zero-point correction 0.201093 Eh
Thermal correction to Energy 0.214886 Eh
Thermal correction to Enthalpy 0.215831 Eh
Thermal correction to Gibbs Free Energy 0.161416 Eh
Sum of electronic and zero-point Energies -763.998642 Eh
Sum of electronic and thermal Energies -763.984849 Eh
Sum of electronic and thermal Enthalpies -763.983904 Eh
Sum of electronic and thermal Free Energies -764.038319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5987 2.1546 -0.0016 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8632 -86.9907 -104.7516 9.9986 0.0358 -0.0331

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