GENERAL INFO

Title: 000131442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 5 N 1 O 3
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: -1475.89652811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6859 -0.5946 -2.5805 2.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6561 -143.0696 -159.7834 5.4200 -2.5893 7.2863

JOB |

Energies

Energy Value Units
SCF Done: -1475.89648002 Eh
Zero-point correction 0.356303 Eh
Thermal correction to Energy 0.381946 Eh
Thermal correction to Enthalpy 0.382890 Eh
Thermal correction to Gibbs Free Energy 0.299992 Eh
Sum of electronic and zero-point Energies -1475.540177 Eh
Sum of electronic and thermal Energies -1475.514534 Eh
Sum of electronic and thermal Enthalpies -1475.513590 Eh
Sum of electronic and thermal Free Energies -1475.596488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5714 0.6370 -2.5985 2.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1644 -142.4714 -160.4329 4.4704 1.5032 -6.4763

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