GENERAL INFO

Title: 000132526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 3 N 3 O 6
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: -1492.08985262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2044 -3.1469 1.8184 8.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5970 -155.3853 -161.5618 0.1791 -29.6992 7.2517

JOB |

Energies

Energy Value Units
SCF Done: -1492.08979018 Eh
Zero-point correction 0.260497 Eh
Thermal correction to Energy 0.285601 Eh
Thermal correction to Enthalpy 0.286545 Eh
Thermal correction to Gibbs Free Energy 0.201828 Eh
Sum of electronic and zero-point Energies -1491.829293 Eh
Sum of electronic and thermal Energies -1491.804189 Eh
Sum of electronic and thermal Enthalpies -1491.803245 Eh
Sum of electronic and thermal Free Energies -1491.887962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0628 -0.7313 -3.8345 8.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6122 -153.0874 -160.8168 28.2205 12.7177 -5.7772

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