GENERAL INFO

Title: 000223118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12FN
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: -504.133220910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3984 0.1319 0.0161 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3492 -58.0247 -69.1370 5.4563 0.0114 -0.0391

JOB |

Energies

Energy Value Units
SCF Done: -504.133208634 Eh
Zero-point correction 0.188616 Eh
Thermal correction to Energy 0.200628 Eh
Thermal correction to Enthalpy 0.201572 Eh
Thermal correction to Gibbs Free Energy 0.151767 Eh
Sum of electronic and zero-point Energies -503.944592 Eh
Sum of electronic and thermal Energies -503.932581 Eh
Sum of electronic and thermal Enthalpies -503.931636 Eh
Sum of electronic and thermal Free Energies -503.981442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4009 0.0204 0.0050 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0543 -58.3846 -69.1372 5.4049 0.0151 0.0081

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