GENERAL INFO

Title: 000178707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104418
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: -917.834830561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7771 2.6146 0.5097 3.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5397 -105.7357 -122.7789 11.1356 -11.0587 1.2112

JOB |

Energies

Energy Value Units
SCF Done: -917.834851254 Eh
Zero-point correction 0.263411 Eh
Thermal correction to Energy 0.279396 Eh
Thermal correction to Enthalpy 0.280340 Eh
Thermal correction to Gibbs Free Energy 0.221270 Eh
Sum of electronic and zero-point Energies -917.571440 Eh
Sum of electronic and thermal Energies -917.555455 Eh
Sum of electronic and thermal Enthalpies -917.554511 Eh
Sum of electronic and thermal Free Energies -917.613581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6602 2.7299 -0.2142 3.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8671 -106.2341 -122.3533 -9.3120 -12.6480 0.6882

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