GENERAL INFO

Title: 000134372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 3 N 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: -889.095136982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0554 -3.0589 0.0326 9.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4670 -89.4303 -103.1550 -9.8367 -0.1706 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -889.095147592 Eh
Zero-point correction 0.217354 Eh
Thermal correction to Energy 0.233056 Eh
Thermal correction to Enthalpy 0.234000 Eh
Thermal correction to Gibbs Free Energy 0.172419 Eh
Sum of electronic and zero-point Energies -888.877794 Eh
Sum of electronic and thermal Energies -888.862092 Eh
Sum of electronic and thermal Enthalpies -888.861147 Eh
Sum of electronic and thermal Free Energies -888.922728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1171 2.8700 -0.0655 9.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2818 -88.4529 -103.1550 9.2667 0.1187 -0.0358

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