GENERAL INFO

Title: 000263309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O2
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: -882.932651811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8554 3.9815 2.6457 5.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6562 -119.9662 -122.9945 -0.1510 -6.4826 -8.2239

JOB |

Energies

Energy Value Units
SCF Done: -882.932621496 Eh
Zero-point correction 0.294493 Eh
Thermal correction to Energy 0.310569 Eh
Thermal correction to Enthalpy 0.311513 Eh
Thermal correction to Gibbs Free Energy 0.250739 Eh
Sum of electronic and zero-point Energies -882.638128 Eh
Sum of electronic and thermal Energies -882.622053 Eh
Sum of electronic and thermal Enthalpies -882.621108 Eh
Sum of electronic and thermal Free Energies -882.681882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9889 3.8500 -2.6931 5.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9308 -119.5796 -123.0521 0.4406 -6.0202 8.3611

Report data Creative Commons License
This HTML file Creative Commons License