GENERAL INFO

Title: 000066853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39068
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: -425.600036499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5315 -1.7271 0.5355 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9947 -48.1680 -52.8437 2.2031 0.2195 -0.7643

JOB |

Energies

Energy Value Units
SCF Done: -425.600036851 Eh
Zero-point correction 0.134690 Eh
Thermal correction to Energy 0.142994 Eh
Thermal correction to Enthalpy 0.143938 Eh
Thermal correction to Gibbs Free Energy 0.101153 Eh
Sum of electronic and zero-point Energies -425.465347 Eh
Sum of electronic and thermal Energies -425.457043 Eh
Sum of electronic and thermal Enthalpies -425.456099 Eh
Sum of electronic and thermal Free Energies -425.498884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5356 1.7254 0.5368 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0304 -48.0324 -52.8620 2.2517 -0.2576 0.7943

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