GENERAL INFO

Title: 000097435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63065
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: -917.839504879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7781 0.4808 -3.8818 4.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2889 -109.2015 -112.8294 -2.8111 -10.4502 -5.4675

JOB |

Energies

Energy Value Units
SCF Done: -917.839521150 Eh
Zero-point correction 0.260336 Eh
Thermal correction to Energy 0.278290 Eh
Thermal correction to Enthalpy 0.279234 Eh
Thermal correction to Gibbs Free Energy 0.212124 Eh
Sum of electronic and zero-point Energies -917.579185 Eh
Sum of electronic and thermal Energies -917.561231 Eh
Sum of electronic and thermal Enthalpies -917.560287 Eh
Sum of electronic and thermal Free Energies -917.627397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8706 -1.7843 -3.4320 4.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9075 -105.8852 -116.9330 1.1186 9.5932 3.1661

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