GENERAL INFO

Title: 000038976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -905.487438872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3132 -1.0077 0.0279 4.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7844 -122.3934 -126.8193 -13.4772 -0.7244 3.1892

JOB |

Energies

Energy Value Units
SCF Done: -905.487422990 Eh
Zero-point correction 0.328502 Eh
Thermal correction to Energy 0.346457 Eh
Thermal correction to Enthalpy 0.347402 Eh
Thermal correction to Gibbs Free Energy 0.279339 Eh
Sum of electronic and zero-point Energies -905.158921 Eh
Sum of electronic and thermal Energies -905.140965 Eh
Sum of electronic and thermal Enthalpies -905.140021 Eh
Sum of electronic and thermal Free Energies -905.208084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3459 0.8550 -0.0538 4.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9283 -121.1030 -127.0675 13.4196 0.0744 2.9524

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