GENERAL INFO

Title: 000243041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O3
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: -879.553640332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1928 -2.4867 2.7650 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7627 -125.2249 -116.8214 -10.2615 -4.5706 -3.9861

JOB |

Energies

Energy Value Units
SCF Done: -879.553659467 Eh
Zero-point correction 0.240943 Eh
Thermal correction to Energy 0.256997 Eh
Thermal correction to Enthalpy 0.257941 Eh
Thermal correction to Gibbs Free Energy 0.195250 Eh
Sum of electronic and zero-point Energies -879.312717 Eh
Sum of electronic and thermal Energies -879.296662 Eh
Sum of electronic and thermal Enthalpies -879.295718 Eh
Sum of electronic and thermal Free Energies -879.358410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 -3.1607 1.9672 3.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7977 -121.2209 -119.6293 -10.2789 -7.8917 -5.0847

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