GENERAL INFO

Title: 000055971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 F 3 N 2 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: -982.954727094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5927 3.8075 -0.0095 5.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1802 -96.6170 -104.4675 -9.3997 -0.1763 -0.1778

JOB |

Energies

Energy Value Units
SCF Done: -982.954728455 Eh
Zero-point correction 0.187945 Eh
Thermal correction to Energy 0.203233 Eh
Thermal correction to Enthalpy 0.204178 Eh
Thermal correction to Gibbs Free Energy 0.143890 Eh
Sum of electronic and zero-point Energies -982.766783 Eh
Sum of electronic and thermal Energies -982.751495 Eh
Sum of electronic and thermal Enthalpies -982.750551 Eh
Sum of electronic and thermal Free Energies -982.810838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6519 -3.7509 0.0012 5.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6992 -97.6523 -104.4623 -9.4101 -0.0063 -0.0190

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