GENERAL INFO

Title: 000244228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F2O
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: -851.455217911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7011 4.4167 0.4594 5.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1425 -101.0902 -107.5321 -11.6450 -0.9787 0.2750

JOB |

Energies

Energy Value Units
SCF Done: -851.455200303 Eh
Zero-point correction 0.203841 Eh
Thermal correction to Energy 0.219003 Eh
Thermal correction to Enthalpy 0.219947 Eh
Thermal correction to Gibbs Free Energy 0.157534 Eh
Sum of electronic and zero-point Energies -851.251359 Eh
Sum of electronic and thermal Energies -851.236197 Eh
Sum of electronic and thermal Enthalpies -851.235253 Eh
Sum of electronic and thermal Free Energies -851.297667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6686 -4.4599 -0.0369 5.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1467 -100.8041 -107.5233 11.9171 -0.0437 -0.2225

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