GENERAL INFO

Title: 000202969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 F 1 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: -673.571001660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3455 -3.0302 0.3177 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0231 -75.9637 -88.9540 10.0881 1.7718 -0.1922

JOB |

Energies

Energy Value Units
SCF Done: -673.571008323 Eh
Zero-point correction 0.226581 Eh
Thermal correction to Energy 0.239131 Eh
Thermal correction to Enthalpy 0.240075 Eh
Thermal correction to Gibbs Free Energy 0.188208 Eh
Sum of electronic and zero-point Energies -673.344428 Eh
Sum of electronic and thermal Energies -673.331878 Eh
Sum of electronic and thermal Enthalpies -673.330934 Eh
Sum of electronic and thermal Free Energies -673.382800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3113 3.0556 0.3242 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1974 -75.9274 -88.9659 10.5440 -1.7159 0.3025

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