GENERAL INFO

Title: 000179534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110033
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: -917.826473169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6539 -0.6325 -0.0328 0.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4823 -98.7214 -122.0791 26.4635 2.3687 2.1108

JOB |

Energies

Energy Value Units
SCF Done: -917.826497584 Eh
Zero-point correction 0.261056 Eh
Thermal correction to Energy 0.278718 Eh
Thermal correction to Enthalpy 0.279662 Eh
Thermal correction to Gibbs Free Energy 0.216303 Eh
Sum of electronic and zero-point Energies -917.565442 Eh
Sum of electronic and thermal Energies -917.547780 Eh
Sum of electronic and thermal Enthalpies -917.546835 Eh
Sum of electronic and thermal Free Energies -917.610194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6952 0.5865 0.0214 0.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8289 -102.1949 -122.2647 25.4759 0.0365 -0.0196

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