GENERAL INFO

Title: 000009586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -618.494327646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7974 2.1881 -3.7414 5.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7764 -76.4005 -83.0750 -3.9185 2.0085 -1.4029

JOB |

Energies

Energy Value Units
SCF Done: -618.494301996 Eh
Zero-point correction 0.222293 Eh
Thermal correction to Energy 0.235467 Eh
Thermal correction to Enthalpy 0.236411 Eh
Thermal correction to Gibbs Free Energy 0.180790 Eh
Sum of electronic and zero-point Energies -618.272009 Eh
Sum of electronic and thermal Energies -618.258835 Eh
Sum of electronic and thermal Enthalpies -618.257891 Eh
Sum of electronic and thermal Free Energies -618.313512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0246 3.8544 -1.4688 5.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6198 -76.5751 -81.7750 -5.2546 -0.2658 2.6198

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