GENERAL INFO

Title: 000293106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O4
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: -993.974704172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7379 -2.9330 -0.8438 3.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0658 -121.4688 -135.6152 3.7578 13.1121 1.1002

JOB |

Energies

Energy Value Units
SCF Done: -993.974671117 Eh
Zero-point correction 0.274184 Eh
Thermal correction to Energy 0.291515 Eh
Thermal correction to Enthalpy 0.292459 Eh
Thermal correction to Gibbs Free Energy 0.228860 Eh
Sum of electronic and zero-point Energies -993.700487 Eh
Sum of electronic and thermal Energies -993.683156 Eh
Sum of electronic and thermal Enthalpies -993.682212 Eh
Sum of electronic and thermal Free Energies -993.745811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7383 2.8366 -1.1246 3.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0799 -121.4779 -136.2928 2.5551 -12.3647 -2.3949

Report data Creative Commons License
This HTML file Creative Commons License