GENERAL INFO

Title: 000067984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -425.619305505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3578 -1.7857 -0.0655 1.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9410 -48.8523 -56.8849 6.0108 0.1397 0.2956

JOB |

Energies

Energy Value Units
SCF Done: -425.619296513 Eh
Zero-point correction 0.133789 Eh
Thermal correction to Energy 0.142544 Eh
Thermal correction to Enthalpy 0.143489 Eh
Thermal correction to Gibbs Free Energy 0.100231 Eh
Sum of electronic and zero-point Energies -425.485507 Eh
Sum of electronic and thermal Energies -425.476752 Eh
Sum of electronic and thermal Enthalpies -425.475808 Eh
Sum of electronic and thermal Free Energies -425.519065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3962 1.7787 0.0134 1.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7067 -49.0369 -56.8966 5.8160 -0.0122 -0.0018

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