GENERAL INFO

Title: 000130839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 3 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: -891.971625677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3485 4.0650 -1.9994 6.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5582 -90.5142 -94.4599 -6.2068 1.3192 0.2407

JOB |

Energies

Energy Value Units
SCF Done: -891.971609724 Eh
Zero-point correction 0.209493 Eh
Thermal correction to Energy 0.225739 Eh
Thermal correction to Enthalpy 0.226683 Eh
Thermal correction to Gibbs Free Energy 0.162103 Eh
Sum of electronic and zero-point Energies -891.762116 Eh
Sum of electronic and thermal Energies -891.745871 Eh
Sum of electronic and thermal Enthalpies -891.744927 Eh
Sum of electronic and thermal Free Energies -891.809507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4644 -3.7952 2.2572 6.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6321 -90.2453 -94.4810 7.2312 -2.2824 -0.1444

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