GENERAL INFO

Title: 000155294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 3 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: -1271.78295065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4457 -0.7898 -1.0838 2.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1905 -127.1737 -139.0097 -28.4287 3.5287 -4.7661

JOB |

Energies

Energy Value Units
SCF Done: -1271.78296910 Eh
Zero-point correction 0.272615 Eh
Thermal correction to Energy 0.294591 Eh
Thermal correction to Enthalpy 0.295535 Eh
Thermal correction to Gibbs Free Energy 0.218262 Eh
Sum of electronic and zero-point Energies -1271.510354 Eh
Sum of electronic and thermal Energies -1271.488378 Eh
Sum of electronic and thermal Enthalpies -1271.487434 Eh
Sum of electronic and thermal Free Energies -1271.564707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5779 0.3157 -1.0178 2.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4438 -121.5631 -143.0812 -23.1125 13.5146 -1.5239

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