GENERAL INFO

Title: 000186754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -918.454691747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1503 1.7044 -2.3785 2.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5582 -127.9607 -131.9152 3.8188 4.0397 -7.6989

JOB |

Energies

Energy Value Units
SCF Done: -918.454693123 Eh
Zero-point correction 0.255887 Eh
Thermal correction to Energy 0.270797 Eh
Thermal correction to Enthalpy 0.271741 Eh
Thermal correction to Gibbs Free Energy 0.214692 Eh
Sum of electronic and zero-point Energies -918.198806 Eh
Sum of electronic and thermal Energies -918.183896 Eh
Sum of electronic and thermal Enthalpies -918.182952 Eh
Sum of electronic and thermal Free Energies -918.240001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1275 -1.7372 -2.3559 2.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5143 -127.7603 -132.0356 3.5304 -4.0956 7.7376

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