GENERAL INFO

Title: 000186263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110559
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: -882.921509987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5698 0.3759 -1.3422 2.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6573 -108.2211 -126.7273 -0.5387 -4.4474 3.4147

JOB |

Energies

Energy Value Units
SCF Done: -882.921478922 Eh
Zero-point correction 0.294427 Eh
Thermal correction to Energy 0.311285 Eh
Thermal correction to Enthalpy 0.312229 Eh
Thermal correction to Gibbs Free Energy 0.250876 Eh
Sum of electronic and zero-point Energies -882.627052 Eh
Sum of electronic and thermal Energies -882.610194 Eh
Sum of electronic and thermal Enthalpies -882.609249 Eh
Sum of electronic and thermal Free Energies -882.670603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6168 0.2754 1.2735 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9378 -108.2428 -126.5565 1.2496 -4.3858 -3.1703

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