GENERAL INFO

Title: 000121726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 3 N 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: -833.861143684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6986 3.4222 0.6565 8.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7399 -90.2124 -95.4522 3.1318 0.7529 0.8086

JOB |

Energies

Energy Value Units
SCF Done: -833.861147647 Eh
Zero-point correction 0.201652 Eh
Thermal correction to Energy 0.215543 Eh
Thermal correction to Enthalpy 0.216487 Eh
Thermal correction to Gibbs Free Energy 0.160872 Eh
Sum of electronic and zero-point Energies -833.659495 Eh
Sum of electronic and thermal Energies -833.645605 Eh
Sum of electronic and thermal Enthalpies -833.644660 Eh
Sum of electronic and thermal Free Energies -833.700276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7409 3.3164 -0.6992 8.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3909 -90.5193 -95.3931 -2.9200 0.9499 -0.9489

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