GENERAL INFO

Title: 000294320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11F6NO2
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: -1304.82763462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8125 -1.0454 -0.7528 6.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4285 -128.0472 -127.1735 -2.2465 8.0239 -1.3227

JOB |

Energies

Energy Value Units
SCF Done: -1304.82762545 Eh
Zero-point correction 0.222877 Eh
Thermal correction to Energy 0.243557 Eh
Thermal correction to Enthalpy 0.244501 Eh
Thermal correction to Gibbs Free Energy 0.172735 Eh
Sum of electronic and zero-point Energies -1304.604748 Eh
Sum of electronic and thermal Energies -1304.584069 Eh
Sum of electronic and thermal Enthalpies -1304.583125 Eh
Sum of electronic and thermal Free Energies -1304.654891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7604 -1.1090 -1.0613 6.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1615 -127.1958 -127.9285 -4.2677 6.6247 -1.6425

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