GENERAL INFO

Title: 000190184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 1
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: -808.976616324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5269 -0.6649 0.9445 2.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7870 -101.6178 -125.1156 3.9216 -0.0068 -0.3714

JOB |

Energies

Energy Value Units
SCF Done: -808.976611408 Eh
Zero-point correction 0.313037 Eh
Thermal correction to Energy 0.329184 Eh
Thermal correction to Enthalpy 0.330128 Eh
Thermal correction to Gibbs Free Energy 0.270700 Eh
Sum of electronic and zero-point Energies -808.663575 Eh
Sum of electronic and thermal Energies -808.647428 Eh
Sum of electronic and thermal Enthalpies -808.646483 Eh
Sum of electronic and thermal Free Energies -808.705911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5364 -0.6334 0.9410 2.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3776 -101.8155 -125.1305 3.6031 0.1687 -0.2516

Report data Creative Commons License
This HTML file Creative Commons License