GENERAL INFO

Title: 000263926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O2
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: -881.708054992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6154 -2.9674 0.0897 3.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0050 -112.6561 -129.7369 4.5409 0.8298 -1.4093

JOB |

Energies

Energy Value Units
SCF Done: -881.708043209 Eh
Zero-point correction 0.270193 Eh
Thermal correction to Energy 0.287370 Eh
Thermal correction to Enthalpy 0.288314 Eh
Thermal correction to Gibbs Free Energy 0.222670 Eh
Sum of electronic and zero-point Energies -881.437851 Eh
Sum of electronic and thermal Energies -881.420673 Eh
Sum of electronic and thermal Enthalpies -881.419729 Eh
Sum of electronic and thermal Free Energies -881.485373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6025 2.9797 -0.0447 3.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3648 -112.4965 -129.8304 4.4871 -1.3640 0.7452

Report data Creative Commons License
This HTML file Creative Commons License