GENERAL INFO

Title: 000014388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -806.484575814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0511 2.5514 0.2448 2.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5468 -113.1733 -119.9787 8.3351 0.0939 -0.5636

JOB |

Energies

Energy Value Units
SCF Done: -806.484565851 Eh
Zero-point correction 0.267329 Eh
Thermal correction to Energy 0.282335 Eh
Thermal correction to Enthalpy 0.283280 Eh
Thermal correction to Gibbs Free Energy 0.225901 Eh
Sum of electronic and zero-point Energies -806.217237 Eh
Sum of electronic and thermal Energies -806.202230 Eh
Sum of electronic and thermal Enthalpies -806.201286 Eh
Sum of electronic and thermal Free Energies -806.258665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0187 -2.5627 -0.2639 2.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3309 -113.0782 -119.9919 -8.0922 -0.2329 -0.4900

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