GENERAL INFO

Title: 000067620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -425.966186585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4847 -2.7532 1.2142 3.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2470 -38.7041 -49.5980 -7.2404 6.0528 2.3402

JOB |

Energies

Energy Value Units
SCF Done: -425.966195586 Eh
Zero-point correction 0.148927 Eh
Thermal correction to Energy 0.156824 Eh
Thermal correction to Enthalpy 0.157768 Eh
Thermal correction to Gibbs Free Energy 0.115627 Eh
Sum of electronic and zero-point Energies -425.817269 Eh
Sum of electronic and thermal Energies -425.809372 Eh
Sum of electronic and thermal Enthalpies -425.808428 Eh
Sum of electronic and thermal Free Energies -425.850569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2243 -2.7900 1.0303 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1617 -38.2553 -49.6039 -7.6206 4.9762 3.0118

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