GENERAL INFO

Title: 000211143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.706274241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2549 -2.0773 0.6272 2.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7175 -107.7085 -114.9395 9.7049 -13.0196 4.5719

JOB |

Energies

Energy Value Units
SCF Done: -842.706281811 Eh
Zero-point correction 0.256635 Eh
Thermal correction to Energy 0.273573 Eh
Thermal correction to Enthalpy 0.274518 Eh
Thermal correction to Gibbs Free Energy 0.209517 Eh
Sum of electronic and zero-point Energies -842.449647 Eh
Sum of electronic and thermal Energies -842.432708 Eh
Sum of electronic and thermal Enthalpies -842.431764 Eh
Sum of electronic and thermal Free Energies -842.496765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2184 -2.1732 -0.2807 2.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6895 -112.7865 -110.3698 14.2644 -7.5749 5.6105

Report data Creative Commons License
This HTML file Creative Commons License