GENERAL INFO

Title: 000158975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96741
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: -917.810171387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8066 -0.0080 0.0880 1.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3882 -93.3379 -119.1979 14.9062 4.1099 1.2097

JOB |

Energies

Energy Value Units
SCF Done: -917.810171767 Eh
Zero-point correction 0.260187 Eh
Thermal correction to Energy 0.278173 Eh
Thermal correction to Enthalpy 0.279117 Eh
Thermal correction to Gibbs Free Energy 0.215067 Eh
Sum of electronic and zero-point Energies -917.549985 Eh
Sum of electronic and thermal Energies -917.531999 Eh
Sum of electronic and thermal Enthalpies -917.531055 Eh
Sum of electronic and thermal Free Energies -917.595104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8056 0.0725 -0.0686 1.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6404 -92.0168 -119.3280 -14.6658 3.2176 0.0818

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