GENERAL INFO

Title: 000143063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 N 2
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: -558.180902303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7934 -0.0979 -0.1399 2.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5743 -71.2322 -71.2118 -1.4081 -2.2089 3.1917

JOB |

Energies

Energy Value Units
SCF Done: -558.180897167 Eh
Zero-point correction 0.182573 Eh
Thermal correction to Energy 0.193724 Eh
Thermal correction to Enthalpy 0.194669 Eh
Thermal correction to Gibbs Free Energy 0.145487 Eh
Sum of electronic and zero-point Energies -557.998324 Eh
Sum of electronic and thermal Energies -557.987173 Eh
Sum of electronic and thermal Enthalpies -557.986229 Eh
Sum of electronic and thermal Free Energies -558.035410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7973 0.0890 -0.0413 2.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4640 -68.1753 -74.4281 -1.7365 0.0179 -0.0610

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