GENERAL INFO

Title: 000009516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 1 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: -804.905669795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1004 1.3056 -1.9494 7.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3963 -108.7773 -102.1623 -4.3367 8.8178 -3.8748

JOB |

Energies

Energy Value Units
SCF Done: -804.905673281 Eh
Zero-point correction 0.250078 Eh
Thermal correction to Energy 0.266486 Eh
Thermal correction to Enthalpy 0.267430 Eh
Thermal correction to Gibbs Free Energy 0.204719 Eh
Sum of electronic and zero-point Energies -804.655595 Eh
Sum of electronic and thermal Energies -804.639188 Eh
Sum of electronic and thermal Enthalpies -804.638244 Eh
Sum of electronic and thermal Free Energies -804.700954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2680 -1.7647 -0.0078 7.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7881 -97.9083 -110.5022 11.2598 0.1528 -0.0975

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