GENERAL INFO

Title: 000299447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O
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: -651.959061631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8185 3.7309 0.2581 4.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4085 -93.5441 -97.4071 10.7538 1.5635 -1.6255

JOB |

Energies

Energy Value Units
SCF Done: -651.959113737 Eh
Zero-point correction 0.200197 Eh
Thermal correction to Energy 0.211754 Eh
Thermal correction to Enthalpy 0.212698 Eh
Thermal correction to Gibbs Free Energy 0.162596 Eh
Sum of electronic and zero-point Energies -651.758917 Eh
Sum of electronic and thermal Energies -651.747360 Eh
Sum of electronic and thermal Enthalpies -651.746416 Eh
Sum of electronic and thermal Free Energies -651.796518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1961 -3.5305 0.0779 4.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5377 -91.0499 -97.1009 -11.7702 -0.9559 -1.4153

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