GENERAL INFO

Title: 000245120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F2
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: -699.035433808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 1.8617 0.0000 1.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8588 -72.1387 -88.4531 -7.4080 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -699.035426150 Eh
Zero-point correction 0.168092 Eh
Thermal correction to Energy 0.179051 Eh
Thermal correction to Enthalpy 0.179995 Eh
Thermal correction to Gibbs Free Energy 0.131217 Eh
Sum of electronic and zero-point Energies -698.867335 Eh
Sum of electronic and thermal Energies -698.856375 Eh
Sum of electronic and thermal Enthalpies -698.855431 Eh
Sum of electronic and thermal Free Energies -698.904209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2055 1.8639 0.0000 1.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0075 -71.9312 -88.4530 -7.1237 0.0000 0.0001

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