GENERAL INFO

Title: 000267822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O2
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: -843.656746618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2785 3.0904 -0.5867 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0433 -117.3257 -120.1321 4.0677 10.9726 4.9103

JOB |

Energies

Energy Value Units
SCF Done: -843.656767033 Eh
Zero-point correction 0.265375 Eh
Thermal correction to Energy 0.281644 Eh
Thermal correction to Enthalpy 0.282588 Eh
Thermal correction to Gibbs Free Energy 0.220681 Eh
Sum of electronic and zero-point Energies -843.391392 Eh
Sum of electronic and thermal Energies -843.375123 Eh
Sum of electronic and thermal Enthalpies -843.374179 Eh
Sum of electronic and thermal Free Energies -843.436086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3181 -3.1207 -0.2315 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9732 -120.6579 -118.5906 -0.4183 -8.9519 4.3227

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