GENERAL INFO

Title: 000009439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -736.016285304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6478 1.8258 -0.5427 2.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1808 -97.3977 -102.4321 8.1822 -1.4595 6.0052

JOB |

Energies

Energy Value Units
SCF Done: -736.016237738 Eh
Zero-point correction 0.292677 Eh
Thermal correction to Energy 0.308809 Eh
Thermal correction to Enthalpy 0.309754 Eh
Thermal correction to Gibbs Free Energy 0.247327 Eh
Sum of electronic and zero-point Energies -735.723561 Eh
Sum of electronic and thermal Energies -735.707428 Eh
Sum of electronic and thermal Enthalpies -735.706484 Eh
Sum of electronic and thermal Free Energies -735.768911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8948 -1.3868 0.9103 2.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4164 -93.1543 -104.7345 -5.4930 3.6147 3.3577

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