GENERAL INFO

Title: 000009587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 F 2 N 3
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: -904.056489968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9923 0.1676 -0.1565 6.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2557 -112.9648 -108.2818 -1.5831 -10.4035 2.2916

JOB |

Energies

Energy Value Units
SCF Done: -904.056454588 Eh
Zero-point correction 0.241230 Eh
Thermal correction to Energy 0.257830 Eh
Thermal correction to Enthalpy 0.258774 Eh
Thermal correction to Gibbs Free Energy 0.196325 Eh
Sum of electronic and zero-point Energies -903.815225 Eh
Sum of electronic and thermal Energies -903.798624 Eh
Sum of electronic and thermal Enthalpies -903.797680 Eh
Sum of electronic and thermal Free Energies -903.860129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9910 -0.2662 0.0342 6.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6770 -106.8101 -113.9672 -11.4377 -0.3111 -0.6418

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