GENERAL INFO

Title: 000097168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -659.907359360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8393 -0.1241 -0.5783 1.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5180 -89.3099 -83.5466 1.0633 1.9597 -3.6408

JOB |

Energies

Energy Value Units
SCF Done: -659.907296935 Eh
Zero-point correction 0.281871 Eh
Thermal correction to Energy 0.296056 Eh
Thermal correction to Enthalpy 0.297001 Eh
Thermal correction to Gibbs Free Energy 0.241021 Eh
Sum of electronic and zero-point Energies -659.625426 Eh
Sum of electronic and thermal Energies -659.611240 Eh
Sum of electronic and thermal Enthalpies -659.610296 Eh
Sum of electronic and thermal Free Energies -659.666276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8438 0.5102 0.2697 1.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8412 -89.3850 -83.4350 -2.1036 -0.3716 3.5676

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