GENERAL INFO

Title: 000286335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178591
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: -882.861250356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 2.5361 0.6163 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5545 -114.9636 -134.3985 -0.0177 0.0339 3.0000

JOB |

Energies

Energy Value Units
SCF Done: -882.861313483 Eh
Zero-point correction 0.293420 Eh
Thermal correction to Energy 0.310736 Eh
Thermal correction to Enthalpy 0.311680 Eh
Thermal correction to Gibbs Free Energy 0.246208 Eh
Sum of electronic and zero-point Energies -882.567893 Eh
Sum of electronic and thermal Energies -882.550578 Eh
Sum of electronic and thermal Enthalpies -882.549633 Eh
Sum of electronic and thermal Free Energies -882.615105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.2381 -1.3426 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5525 -118.3858 -131.2169 0.0001 0.0015 7.7847

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