GENERAL INFO

Title: 000189441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 3 N 3 O 5
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: -1378.77730773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8459 0.8515 -0.1234 2.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3337 -159.2187 -135.7064 1.2705 -3.4831 -8.5925

JOB |

Energies

Energy Value Units
SCF Done: -1378.77727941 Eh
Zero-point correction 0.249972 Eh
Thermal correction to Energy 0.273094 Eh
Thermal correction to Enthalpy 0.274038 Eh
Thermal correction to Gibbs Free Energy 0.194993 Eh
Sum of electronic and zero-point Energies -1378.527307 Eh
Sum of electronic and thermal Energies -1378.504186 Eh
Sum of electronic and thermal Enthalpies -1378.503242 Eh
Sum of electronic and thermal Free Energies -1378.582286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8277 -0.8981 -0.0223 2.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5838 -156.8580 -138.2534 2.0294 3.6625 11.1578

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