GENERAL INFO

Title: 000218067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.587117480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1539 -1.4755 0.3886 3.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6708 -98.0124 -116.3610 -8.4107 4.6399 0.8457

JOB |

Energies

Energy Value Units
SCF Done: -805.587083881 Eh
Zero-point correction 0.257718 Eh
Thermal correction to Energy 0.274137 Eh
Thermal correction to Enthalpy 0.275081 Eh
Thermal correction to Gibbs Free Energy 0.211295 Eh
Sum of electronic and zero-point Energies -805.329366 Eh
Sum of electronic and thermal Energies -805.312947 Eh
Sum of electronic and thermal Enthalpies -805.312003 Eh
Sum of electronic and thermal Free Energies -805.375789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1785 -1.4407 0.3096 3.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5827 -97.7107 -116.1868 -8.4165 3.6845 2.1922

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