GENERAL INFO

Title: 000186576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112422
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: -882.918764748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2641 -2.5951 0.1039 4.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5523 -108.4662 -130.2182 10.7492 -3.6884 -3.4376

JOB |

Energies

Energy Value Units
SCF Done: -882.918785006 Eh
Zero-point correction 0.294255 Eh
Thermal correction to Energy 0.311477 Eh
Thermal correction to Enthalpy 0.312421 Eh
Thermal correction to Gibbs Free Energy 0.250015 Eh
Sum of electronic and zero-point Energies -882.624530 Eh
Sum of electronic and thermal Energies -882.607308 Eh
Sum of electronic and thermal Enthalpies -882.606364 Eh
Sum of electronic and thermal Free Energies -882.668770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2185 2.6476 -0.1726 4.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9155 -109.1052 -130.1895 -10.6323 3.8840 -3.5493

Report data Creative Commons License
This HTML file Creative Commons License