GENERAL INFO

Title: 000131552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 F 5 N 1 O 2
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: -1241.19408259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6032 1.0003 2.0742 6.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8745 -127.2713 -123.5634 0.4611 -1.3042 11.4120

JOB |

Energies

Energy Value Units
SCF Done: -1241.19404903 Eh
Zero-point correction 0.191953 Eh
Thermal correction to Energy 0.211665 Eh
Thermal correction to Enthalpy 0.212609 Eh
Thermal correction to Gibbs Free Energy 0.141358 Eh
Sum of electronic and zero-point Energies -1241.002096 Eh
Sum of electronic and thermal Energies -1240.982384 Eh
Sum of electronic and thermal Enthalpies -1240.981440 Eh
Sum of electronic and thermal Free Energies -1241.052691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6351 0.0671 -2.2235 6.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8829 -132.5975 -118.1059 -1.1297 -2.2447 -8.8349

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