GENERAL INFO

Title: 000107922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -766.116644142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5540 0.5957 2.0626 2.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0748 -91.3997 -116.5473 -3.9045 -9.4164 -4.1478

JOB |

Energies

Energy Value Units
SCF Done: -766.116643742 Eh
Zero-point correction 0.219414 Eh
Thermal correction to Energy 0.231376 Eh
Thermal correction to Enthalpy 0.232320 Eh
Thermal correction to Gibbs Free Energy 0.181897 Eh
Sum of electronic and zero-point Energies -765.897230 Eh
Sum of electronic and thermal Energies -765.885268 Eh
Sum of electronic and thermal Enthalpies -765.884324 Eh
Sum of electronic and thermal Free Energies -765.934747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5313 0.5841 -2.0828 2.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7968 -91.3488 -116.8354 3.7780 -9.2116 3.9830

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