GENERAL INFO

Title: 000249970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8F3NO4
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: -1192.00782453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1199 -0.9324 3.5853 8.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4205 -139.5593 -128.3820 7.7904 -9.0856 -5.2932

JOB |

Energies

Energy Value Units
SCF Done: -1192.00782352 Eh
Zero-point correction 0.194536 Eh
Thermal correction to Energy 0.213410 Eh
Thermal correction to Enthalpy 0.214354 Eh
Thermal correction to Gibbs Free Energy 0.144448 Eh
Sum of electronic and zero-point Energies -1191.813288 Eh
Sum of electronic and thermal Energies -1191.794414 Eh
Sum of electronic and thermal Enthalpies -1191.793470 Eh
Sum of electronic and thermal Free Energies -1191.863375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0248 0.7654 -3.8066 8.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6469 -142.5801 -126.6881 -3.9465 -10.9976 1.7151

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