GENERAL INFO

Title: 000036547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23743
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: -917.856096167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1311 1.4408 -2.1618 2.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5340 -105.5138 -115.2441 1.5578 -3.3188 7.4851

JOB |

Energies

Energy Value Units
SCF Done: -917.856099695 Eh
Zero-point correction 0.260312 Eh
Thermal correction to Energy 0.278301 Eh
Thermal correction to Enthalpy 0.279245 Eh
Thermal correction to Gibbs Free Energy 0.210896 Eh
Sum of electronic and zero-point Energies -917.595788 Eh
Sum of electronic and thermal Energies -917.577799 Eh
Sum of electronic and thermal Enthalpies -917.576855 Eh
Sum of electronic and thermal Free Energies -917.645204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1004 -0.3272 2.5908 2.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5966 -101.4144 -119.5934 -0.0435 3.8581 0.3526

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