GENERAL INFO

Title: 000074433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 3 N 1 O 4
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: -1000.56740318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0212 4.2964 2.5176 5.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7405 -96.5304 -98.9729 6.9903 -1.1599 1.3237

JOB |

Energies

Energy Value Units
SCF Done: -1000.56741759 Eh
Zero-point correction 0.144289 Eh
Thermal correction to Energy 0.159583 Eh
Thermal correction to Enthalpy 0.160527 Eh
Thermal correction to Gibbs Free Energy 0.098575 Eh
Sum of electronic and zero-point Energies -1000.423129 Eh
Sum of electronic and thermal Energies -1000.407835 Eh
Sum of electronic and thermal Enthalpies -1000.406890 Eh
Sum of electronic and thermal Free Energies -1000.468842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9447 -4.7945 -1.4536 5.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7360 -95.6178 -99.4090 -6.6701 2.6799 0.8270

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