GENERAL INFO

Title: 000248796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150295
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: -504.087641841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5506 0.4773 0.0529 2.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1458 -62.9757 -66.5234 7.1343 0.5350 1.1263

JOB |

Energies

Energy Value Units
SCF Done: -504.087641181 Eh
Zero-point correction 0.189371 Eh
Thermal correction to Energy 0.200216 Eh
Thermal correction to Enthalpy 0.201160 Eh
Thermal correction to Gibbs Free Energy 0.152450 Eh
Sum of electronic and zero-point Energies -503.898270 Eh
Sum of electronic and thermal Energies -503.887425 Eh
Sum of electronic and thermal Enthalpies -503.886481 Eh
Sum of electronic and thermal Free Energies -503.935192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5471 0.4866 -0.1062 2.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5413 -62.7979 -66.7027 7.0529 -0.0641 1.1056

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