GENERAL INFO

Title: 000271516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O
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: -806.558600388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1994 -0.0092 -0.6945 1.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8912 -103.9068 -117.7663 -1.6421 2.7677 -6.6070

JOB |

Energies

Energy Value Units
SCF Done: -806.558603936 Eh
Zero-point correction 0.268525 Eh
Thermal correction to Energy 0.283423 Eh
Thermal correction to Enthalpy 0.284367 Eh
Thermal correction to Gibbs Free Energy 0.226188 Eh
Sum of electronic and zero-point Energies -806.290079 Eh
Sum of electronic and thermal Energies -806.275181 Eh
Sum of electronic and thermal Enthalpies -806.274237 Eh
Sum of electronic and thermal Free Energies -806.332416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2228 0.1386 -0.6383 1.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7686 -101.7590 -120.0931 -2.2653 1.6792 -2.8071

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