GENERAL INFO

Title: 000209185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 3 N 1 O 3
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: -965.952641966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1270 -2.1239 -1.5573 6.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3255 -90.3409 -97.7371 3.4240 2.8161 5.5724

JOB |

Energies

Energy Value Units
SCF Done: -965.952623314 Eh
Zero-point correction 0.191373 Eh
Thermal correction to Energy 0.207262 Eh
Thermal correction to Enthalpy 0.208207 Eh
Thermal correction to Gibbs Free Energy 0.146725 Eh
Sum of electronic and zero-point Energies -965.761250 Eh
Sum of electronic and thermal Energies -965.745361 Eh
Sum of electronic and thermal Enthalpies -965.744417 Eh
Sum of electronic and thermal Free Energies -965.805899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0688 2.7620 0.1410 6.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0153 -87.6570 -100.5911 4.7958 -0.5938 0.6738

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