GENERAL INFO

Title: 000073067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44958
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: -917.807943212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0942 -1.2624 0.4083 1.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6543 -102.6738 -110.5662 -10.3300 -6.3844 -0.7117

JOB |

Energies

Energy Value Units
SCF Done: -917.808013318 Eh
Zero-point correction 0.262999 Eh
Thermal correction to Energy 0.279233 Eh
Thermal correction to Enthalpy 0.280177 Eh
Thermal correction to Gibbs Free Energy 0.219008 Eh
Sum of electronic and zero-point Energies -917.545014 Eh
Sum of electronic and thermal Energies -917.528780 Eh
Sum of electronic and thermal Enthalpies -917.527836 Eh
Sum of electronic and thermal Free Energies -917.589005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1379 1.2732 0.3599 1.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8750 -103.2817 -110.6553 -10.5249 6.7702 0.7079

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