GENERAL INFO

Title: 000014524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -464.854262452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1353 1.4568 -0.8528 2.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0034 -52.9709 -63.3061 6.8509 -4.7722 0.4032

JOB |

Energies

Energy Value Units
SCF Done: -464.854271885 Eh
Zero-point correction 0.163528 Eh
Thermal correction to Energy 0.172841 Eh
Thermal correction to Enthalpy 0.173785 Eh
Thermal correction to Gibbs Free Energy 0.128120 Eh
Sum of electronic and zero-point Energies -464.690744 Eh
Sum of electronic and thermal Energies -464.681431 Eh
Sum of electronic and thermal Enthalpies -464.680487 Eh
Sum of electronic and thermal Free Energies -464.726152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1159 1.5001 0.8020 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6016 -52.6568 -63.4892 -6.5473 -4.3453 -0.6912

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