GENERAL INFO

Title: 000276250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3NO3
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: -965.940139752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6279 -2.5211 1.2376 4.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5781 -101.4302 -100.1284 9.7431 -6.1943 -0.0511

JOB |

Energies

Energy Value Units
SCF Done: -965.940107017 Eh
Zero-point correction 0.191204 Eh
Thermal correction to Energy 0.207436 Eh
Thermal correction to Enthalpy 0.208381 Eh
Thermal correction to Gibbs Free Energy 0.145079 Eh
Sum of electronic and zero-point Energies -965.748903 Eh
Sum of electronic and thermal Energies -965.732671 Eh
Sum of electronic and thermal Enthalpies -965.731726 Eh
Sum of electronic and thermal Free Energies -965.795028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7733 2.6049 -0.1740 4.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1405 -98.8494 -100.5368 -10.9186 0.7758 -0.0092

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