GENERAL INFO

Title: 000130000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66862
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: -917.838760104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1521 -4.4602 1.2248 8.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7813 -122.0093 -114.4979 -10.0784 6.4651 -4.0943

JOB |

Energies

Energy Value Units
SCF Done: -917.838747989 Eh
Zero-point correction 0.263273 Eh
Thermal correction to Energy 0.279633 Eh
Thermal correction to Enthalpy 0.280577 Eh
Thermal correction to Gibbs Free Energy 0.219599 Eh
Sum of electronic and zero-point Energies -917.575475 Eh
Sum of electronic and thermal Energies -917.559115 Eh
Sum of electronic and thermal Enthalpies -917.558171 Eh
Sum of electronic and thermal Free Energies -917.619149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1139 4.5282 -1.1978 8.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9696 -122.6888 -114.6367 10.7627 -6.5412 -3.9581

Report data Creative Commons License
This HTML file Creative Commons License