GENERAL INFO

Title: 000016317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -841.279141591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3311 -6.7590 -0.0687 6.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5657 -117.9078 -119.3291 6.5626 1.9908 -0.2269

JOB |

Energies

Energy Value Units
SCF Done: -841.279141316 Eh
Zero-point correction 0.222425 Eh
Thermal correction to Energy 0.236648 Eh
Thermal correction to Enthalpy 0.237592 Eh
Thermal correction to Gibbs Free Energy 0.180238 Eh
Sum of electronic and zero-point Energies -841.056716 Eh
Sum of electronic and thermal Energies -841.042493 Eh
Sum of electronic and thermal Enthalpies -841.041549 Eh
Sum of electronic and thermal Free Energies -841.098903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3465 -6.7586 -0.0005 6.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5876 -117.4585 -119.3285 -6.6058 1.8830 0.1556

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