GENERAL INFO

Title: 000294482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O
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: -729.233311418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7083 -0.7689 -1.1568 3.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5658 -96.3640 -103.7136 -6.7623 -8.5210 9.4899

JOB |

Energies

Energy Value Units
SCF Done: -729.233336294 Eh
Zero-point correction 0.232045 Eh
Thermal correction to Energy 0.246155 Eh
Thermal correction to Enthalpy 0.247099 Eh
Thermal correction to Gibbs Free Energy 0.189800 Eh
Sum of electronic and zero-point Energies -729.001291 Eh
Sum of electronic and thermal Energies -728.987181 Eh
Sum of electronic and thermal Enthalpies -728.986237 Eh
Sum of electronic and thermal Free Energies -729.043536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7521 1.1188 0.5898 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7481 -89.0668 -110.2908 8.6599 3.7304 0.7118

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