GENERAL INFO

Title: 000044385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 3 N 2 O 1
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: -908.958531654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0518 -4.0118 2.3272 5.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8578 -95.3765 -102.4166 2.8745 5.3812 -0.4294

JOB |

Energies

Energy Value Units
SCF Done: -908.958551243 Eh
Zero-point correction 0.206694 Eh
Thermal correction to Energy 0.222153 Eh
Thermal correction to Enthalpy 0.223097 Eh
Thermal correction to Gibbs Free Energy 0.161241 Eh
Sum of electronic and zero-point Energies -908.751857 Eh
Sum of electronic and thermal Energies -908.736398 Eh
Sum of electronic and thermal Enthalpies -908.735454 Eh
Sum of electronic and thermal Free Energies -908.797311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1651 4.4619 0.9488 5.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2019 -95.0592 -102.5830 0.8544 -5.6139 -1.7569

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