GENERAL INFO

Title: 000249688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10FNO
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: -730.301683274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3529 1.6140 -0.6026 5.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0285 -87.5867 -93.5146 3.5355 -0.2938 -1.8494

JOB |

Energies

Energy Value Units
SCF Done: -730.301679928 Eh
Zero-point correction 0.196511 Eh
Thermal correction to Energy 0.209475 Eh
Thermal correction to Enthalpy 0.210419 Eh
Thermal correction to Gibbs Free Energy 0.157672 Eh
Sum of electronic and zero-point Energies -730.105168 Eh
Sum of electronic and thermal Energies -730.092205 Eh
Sum of electronic and thermal Enthalpies -730.091261 Eh
Sum of electronic and thermal Free Energies -730.144008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3469 -1.6726 0.4851 5.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7488 -87.1812 -93.6587 -3.0233 0.0303 -1.6435

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