GENERAL INFO

Title: 000009827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 1 N 1 O 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: -539.997780662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3613 2.8194 -1.4691 5.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7940 -60.5902 -65.8921 -7.0504 6.0683 4.6621

JOB |

Energies

Energy Value Units
SCF Done: -539.997777858 Eh
Zero-point correction 0.167008 Eh
Thermal correction to Energy 0.177378 Eh
Thermal correction to Enthalpy 0.178322 Eh
Thermal correction to Gibbs Free Energy 0.130418 Eh
Sum of electronic and zero-point Energies -539.830770 Eh
Sum of electronic and thermal Energies -539.820400 Eh
Sum of electronic and thermal Enthalpies -539.819456 Eh
Sum of electronic and thermal Free Energies -539.867360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3804 -2.7533 1.5361 5.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8424 -60.8395 -65.7655 6.7416 -5.8107 4.7195

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