GENERAL INFO

Title: 000150661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -843.676993214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5698 -2.3873 0.9619 3.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2341 -101.2727 -121.1030 18.9801 -1.5372 -3.9902

JOB |

Energies

Energy Value Units
SCF Done: -843.676997360 Eh
Zero-point correction 0.266339 Eh
Thermal correction to Energy 0.282196 Eh
Thermal correction to Enthalpy 0.283140 Eh
Thermal correction to Gibbs Free Energy 0.222537 Eh
Sum of electronic and zero-point Energies -843.410658 Eh
Sum of electronic and thermal Energies -843.394802 Eh
Sum of electronic and thermal Enthalpies -843.393857 Eh
Sum of electronic and thermal Free Energies -843.454460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4841 -2.4440 -1.0410 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7292 -102.4396 -121.0829 -19.1405 -1.7123 3.8307

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