GENERAL INFO

Title: 000044864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -917.823313077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 0.0110 -0.0050 0.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9840 -99.1723 -131.1774 -2.8614 -0.5886 -3.3312

JOB |

Energies

Energy Value Units
SCF Done: -917.823323937 Eh
Zero-point correction 0.256905 Eh
Thermal correction to Energy 0.273520 Eh
Thermal correction to Enthalpy 0.274464 Eh
Thermal correction to Gibbs Free Energy 0.209480 Eh
Sum of electronic and zero-point Energies -917.566419 Eh
Sum of electronic and thermal Energies -917.549804 Eh
Sum of electronic and thermal Enthalpies -917.548860 Eh
Sum of electronic and thermal Free Energies -917.613844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 0.0110 -0.0051 0.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8929 -99.3575 -131.0843 -2.4105 0.0869 -3.8007

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