GENERAL INFO

Title: 000195455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 F 1 N 1 O 4
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: -1420.76031915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2446 3.4869 -0.9951 3.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7269 -197.1576 -181.4942 1.6811 11.2522 11.3764

JOB |

Energies

Energy Value Units
SCF Done: -1420.76029356 Eh
Zero-point correction 0.431311 Eh
Thermal correction to Energy 0.459983 Eh
Thermal correction to Enthalpy 0.460927 Eh
Thermal correction to Gibbs Free Energy 0.369240 Eh
Sum of electronic and zero-point Energies -1420.328982 Eh
Sum of electronic and thermal Energies -1420.300310 Eh
Sum of electronic and thermal Enthalpies -1420.299366 Eh
Sum of electronic and thermal Free Energies -1420.391054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 3.3149 1.4437 3.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8508 -192.3789 -184.6169 -3.5696 8.2729 -14.4059

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