GENERAL INFO

Title: 000296552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6F3NO2
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: -926.429041317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7522 3.8083 -0.0021 5.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8066 -101.6059 -95.3752 -13.3408 -0.0046 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -926.429037548 Eh
Zero-point correction 0.147278 Eh
Thermal correction to Energy 0.161684 Eh
Thermal correction to Enthalpy 0.162628 Eh
Thermal correction to Gibbs Free Energy 0.104632 Eh
Sum of electronic and zero-point Energies -926.281759 Eh
Sum of electronic and thermal Energies -926.267354 Eh
Sum of electronic and thermal Enthalpies -926.266409 Eh
Sum of electronic and thermal Free Energies -926.324406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8509 3.7085 -0.0021 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4774 -101.1074 -95.3749 12.9788 -0.0144 0.0011

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