GENERAL INFO

Title: 000135578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 2
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: -882.914208039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9965 -1.9405 -0.2420 4.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9928 -108.4782 -128.4665 6.2824 3.4407 5.0303

JOB |

Energies

Energy Value Units
SCF Done: -882.914194485 Eh
Zero-point correction 0.294386 Eh
Thermal correction to Energy 0.311663 Eh
Thermal correction to Enthalpy 0.312607 Eh
Thermal correction to Gibbs Free Energy 0.249936 Eh
Sum of electronic and zero-point Energies -882.619809 Eh
Sum of electronic and thermal Energies -882.602532 Eh
Sum of electronic and thermal Enthalpies -882.601587 Eh
Sum of electronic and thermal Free Energies -882.664258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0220 1.8871 -0.2396 4.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0175 -108.3638 -128.6357 5.9894 -3.2731 -4.7591

Report data Creative Commons License
This HTML file Creative Commons License