GENERAL INFO

Title: 000263208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167827
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: -882.890804191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4910 2.0112 2.3086 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8738 -112.3885 -113.7538 5.4309 5.4604 1.1849

JOB |

Energies

Energy Value Units
SCF Done: -882.890775276 Eh
Zero-point correction 0.291934 Eh
Thermal correction to Energy 0.309643 Eh
Thermal correction to Enthalpy 0.310587 Eh
Thermal correction to Gibbs Free Energy 0.245325 Eh
Sum of electronic and zero-point Energies -882.598841 Eh
Sum of electronic and thermal Energies -882.581132 Eh
Sum of electronic and thermal Enthalpies -882.580188 Eh
Sum of electronic and thermal Free Energies -882.645451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1193 -2.2912 -2.0868 3.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9957 -112.4511 -115.5619 -6.2321 -5.2951 -0.0907

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