GENERAL INFO

Title: 000055029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -636.660896446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5780 0.0370 0.2649 2.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3522 -81.7447 -78.1647 2.6693 4.4747 0.6841

JOB |

Energies

Energy Value Units
SCF Done: -636.660853649 Eh
Zero-point correction 0.240057 Eh
Thermal correction to Energy 0.253461 Eh
Thermal correction to Enthalpy 0.254405 Eh
Thermal correction to Gibbs Free Energy 0.199558 Eh
Sum of electronic and zero-point Energies -636.420796 Eh
Sum of electronic and thermal Energies -636.407393 Eh
Sum of electronic and thermal Enthalpies -636.406449 Eh
Sum of electronic and thermal Free Energies -636.461296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5771 0.0263 0.2771 2.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6953 -81.8929 -78.0888 2.2167 4.8386 0.1804

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