GENERAL INFO

Title: 000123572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 2 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: -524.753288618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3180 -1.2760 0.1595 2.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6308 -51.7916 -56.4374 1.8511 1.4438 0.1042

JOB |

Energies

Energy Value Units
SCF Done: -524.753291687 Eh
Zero-point correction 0.126168 Eh
Thermal correction to Energy 0.135553 Eh
Thermal correction to Enthalpy 0.136497 Eh
Thermal correction to Gibbs Free Energy 0.090134 Eh
Sum of electronic and zero-point Energies -524.627124 Eh
Sum of electronic and thermal Energies -524.617739 Eh
Sum of electronic and thermal Enthalpies -524.616795 Eh
Sum of electronic and thermal Free Energies -524.663158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2996 -1.2969 0.2396 2.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5732 -51.7952 -56.4525 2.1850 1.2782 -0.2021

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