GENERAL INFO

Title: 000280810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F3NO
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: -776.350394660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3937 1.6556 -0.1817 3.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9989 -72.3940 -83.9115 2.7706 -0.8956 -0.2491

JOB |

Energies

Energy Value Units
SCF Done: -776.350383006 Eh
Zero-point correction 0.154142 Eh
Thermal correction to Energy 0.167294 Eh
Thermal correction to Enthalpy 0.168239 Eh
Thermal correction to Gibbs Free Energy 0.112781 Eh
Sum of electronic and zero-point Energies -776.196241 Eh
Sum of electronic and thermal Energies -776.183089 Eh
Sum of electronic and thermal Enthalpies -776.182144 Eh
Sum of electronic and thermal Free Energies -776.237602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4060 1.6367 -0.1080 3.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8222 -72.1130 -83.8897 2.4487 -0.4087 0.1352

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