GENERAL INFO

Title: 000039476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 F 6 N 2 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: -1516.91697026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5225 -7.7023 3.6697 8.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6828 -165.7832 -160.8481 0.6519 32.4152 -4.4132

JOB |

Energies

Energy Value Units
SCF Done: -1516.91697492 Eh
Zero-point correction 0.338387 Eh
Thermal correction to Energy 0.364243 Eh
Thermal correction to Enthalpy 0.365187 Eh
Thermal correction to Gibbs Free Energy 0.277123 Eh
Sum of electronic and zero-point Energies -1516.578588 Eh
Sum of electronic and thermal Energies -1516.552732 Eh
Sum of electronic and thermal Enthalpies -1516.551788 Eh
Sum of electronic and thermal Free Energies -1516.639851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4088 -8.2287 -2.2762 8.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3116 -162.0555 -162.9815 5.0317 32.1143 5.7909

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