GENERAL INFO

Title: 000105020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -917.410136363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7300 2.7797 -0.0034 9.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2484 -107.5057 -129.8667 -13.2450 0.0202 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -917.410135874 Eh
Zero-point correction 0.234856 Eh
Thermal correction to Energy 0.249775 Eh
Thermal correction to Enthalpy 0.250719 Eh
Thermal correction to Gibbs Free Energy 0.192884 Eh
Sum of electronic and zero-point Energies -917.175280 Eh
Sum of electronic and thermal Energies -917.160361 Eh
Sum of electronic and thermal Enthalpies -917.159416 Eh
Sum of electronic and thermal Free Energies -917.217252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7270 -2.7892 -0.0034 9.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4736 -107.5292 -129.8667 -13.1616 -0.0195 -0.0086

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