GENERAL INFO

Title: 000105660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -916.661653422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6937 -6.4094 0.1310 6.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4607 -117.9614 -119.1367 -0.3740 3.2374 -1.1210

JOB |

Energies

Energy Value Units
SCF Done: -916.661612962 Eh
Zero-point correction 0.238957 Eh
Thermal correction to Energy 0.255901 Eh
Thermal correction to Enthalpy 0.256845 Eh
Thermal correction to Gibbs Free Energy 0.193473 Eh
Sum of electronic and zero-point Energies -916.422656 Eh
Sum of electronic and thermal Energies -916.405712 Eh
Sum of electronic and thermal Enthalpies -916.404768 Eh
Sum of electronic and thermal Free Energies -916.468139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9872 6.3242 -0.1465 6.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0982 -117.9828 -119.2444 0.5134 -3.3675 1.2628

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