GENERAL INFO

Title: 000068024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40737
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: -425.604403503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4832 0.7207 -0.1381 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4539 -44.5990 -56.8738 -0.0104 0.3553 0.4122

JOB |

Energies

Energy Value Units
SCF Done: -425.604398841 Eh
Zero-point correction 0.134131 Eh
Thermal correction to Energy 0.142595 Eh
Thermal correction to Enthalpy 0.143539 Eh
Thermal correction to Gibbs Free Energy 0.101043 Eh
Sum of electronic and zero-point Energies -425.470268 Eh
Sum of electronic and thermal Energies -425.461804 Eh
Sum of electronic and thermal Enthalpies -425.460860 Eh
Sum of electronic and thermal Free Energies -425.503356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4774 0.7692 0.0029 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9677 -44.5708 -56.9050 -0.0729 0.0092 0.0031

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