GENERAL INFO

Title: 000009986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 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: -504.105995575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6049 -0.9778 -0.5215 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8022 -59.0117 -66.9113 3.6336 4.9917 2.7385

JOB |

Energies

Energy Value Units
SCF Done: -504.105959401 Eh
Zero-point correction 0.189941 Eh
Thermal correction to Energy 0.200972 Eh
Thermal correction to Enthalpy 0.201917 Eh
Thermal correction to Gibbs Free Energy 0.152500 Eh
Sum of electronic and zero-point Energies -503.916018 Eh
Sum of electronic and thermal Energies -503.904987 Eh
Sum of electronic and thermal Enthalpies -503.904043 Eh
Sum of electronic and thermal Free Energies -503.953459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6209 -0.9951 0.3921 2.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2041 -58.5868 -67.5086 -4.3008 4.4386 -1.6299

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