GENERAL INFO

Title: 000285553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8FN
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: -425.621372410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6592 -0.4394 0.0084 3.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7747 -45.1734 -56.9411 4.1800 -0.0311 0.0208

JOB |

Energies

Energy Value Units
SCF Done: -425.621382094 Eh
Zero-point correction 0.134230 Eh
Thermal correction to Energy 0.142721 Eh
Thermal correction to Enthalpy 0.143665 Eh
Thermal correction to Gibbs Free Energy 0.101676 Eh
Sum of electronic and zero-point Energies -425.487152 Eh
Sum of electronic and thermal Energies -425.478661 Eh
Sum of electronic and thermal Enthalpies -425.477717 Eh
Sum of electronic and thermal Free Energies -425.519706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6813 -0.1748 -0.0039 3.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3095 -45.8114 -56.9412 -3.9382 -0.0203 -0.0224

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