GENERAL INFO

Title: 000084902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54636
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: -916.613850195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2275 -3.0088 0.8683 4.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2044 -118.0412 -112.4790 6.9878 -8.8665 -0.7170

JOB |

Energies

Energy Value Units
SCF Done: -916.613867010 Eh
Zero-point correction 0.236146 Eh
Thermal correction to Energy 0.253811 Eh
Thermal correction to Enthalpy 0.254755 Eh
Thermal correction to Gibbs Free Energy 0.188786 Eh
Sum of electronic and zero-point Energies -916.377721 Eh
Sum of electronic and thermal Energies -916.360056 Eh
Sum of electronic and thermal Enthalpies -916.359112 Eh
Sum of electronic and thermal Free Energies -916.425081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2377 -2.8559 -1.2590 4.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0237 -115.3454 -115.5214 11.7083 -2.3292 -3.2175

Report data Creative Commons License
This HTML file Creative Commons License