GENERAL INFO

Title: 000229370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.842865186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9834 1.6520 0.9928 2.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3919 -112.1773 -104.3324 -1.4303 0.2113 -6.9469

JOB |

Energies

Energy Value Units
SCF Done: -917.842825476 Eh
Zero-point correction 0.258971 Eh
Thermal correction to Energy 0.277166 Eh
Thermal correction to Enthalpy 0.278110 Eh
Thermal correction to Gibbs Free Energy 0.211312 Eh
Sum of electronic and zero-point Energies -917.583855 Eh
Sum of electronic and thermal Energies -917.565659 Eh
Sum of electronic and thermal Enthalpies -917.564715 Eh
Sum of electronic and thermal Free Energies -917.631514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0441 -1.6261 -0.9732 2.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3726 -111.7807 -104.4074 1.6065 -0.2708 -6.8487

Report data Creative Commons License
This HTML file Creative Commons License