GENERAL INFO

Title: 000233901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5F3N2O
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: -715.114766137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1182 5.6020 0.0326 5.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4339 -64.7930 -68.5923 13.3491 0.1248 -0.0307

JOB |

Energies

Energy Value Units
SCF Done: -715.114759423 Eh
Zero-point correction 0.109142 Eh
Thermal correction to Energy 0.120272 Eh
Thermal correction to Enthalpy 0.121217 Eh
Thermal correction to Gibbs Free Energy 0.070503 Eh
Sum of electronic and zero-point Energies -715.005618 Eh
Sum of electronic and thermal Energies -714.994487 Eh
Sum of electronic and thermal Enthalpies -714.993543 Eh
Sum of electronic and thermal Free Energies -715.044256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9847 -5.6507 -0.0004 5.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2024 -66.0449 -68.5917 14.5192 -0.0001 -0.0029

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