GENERAL INFO

Title: 000018217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15636
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: -833.829020565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4820 0.6504 -1.9046 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6550 -90.2496 -89.0840 -13.4448 1.7894 3.4472

JOB |

Energies

Energy Value Units
SCF Done: -833.828976346 Eh
Zero-point correction 0.202516 Eh
Thermal correction to Energy 0.216215 Eh
Thermal correction to Enthalpy 0.217159 Eh
Thermal correction to Gibbs Free Energy 0.159557 Eh
Sum of electronic and zero-point Energies -833.626461 Eh
Sum of electronic and thermal Energies -833.612762 Eh
Sum of electronic and thermal Enthalpies -833.611818 Eh
Sum of electronic and thermal Free Energies -833.669419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5887 -0.0708 -1.8717 3.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8990 -87.3936 -91.7506 -11.2596 -7.3895 -3.7053

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