GENERAL INFO

Title: 000041531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27354
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: -916.650358078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2483 -1.2370 -0.2487 1.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8787 -122.0486 -111.9207 13.9306 2.8915 -6.4541

JOB |

Energies

Energy Value Units
SCF Done: -916.650341605 Eh
Zero-point correction 0.240161 Eh
Thermal correction to Energy 0.256475 Eh
Thermal correction to Enthalpy 0.257419 Eh
Thermal correction to Gibbs Free Energy 0.193510 Eh
Sum of electronic and zero-point Energies -916.410180 Eh
Sum of electronic and thermal Energies -916.393867 Eh
Sum of electronic and thermal Enthalpies -916.392923 Eh
Sum of electronic and thermal Free Energies -916.456832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2108 -1.2245 0.3319 1.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6987 -120.6005 -112.6719 -14.7715 4.3764 6.7589

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