GENERAL INFO

Title: 000134004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 1 N 3 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: -953.316677999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2860 2.7256 2.3724 3.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2991 -109.9472 -105.9858 -28.7837 -0.5819 -6.0502

JOB |

Energies

Energy Value Units
SCF Done: -953.316593755 Eh
Zero-point correction 0.246659 Eh
Thermal correction to Energy 0.264143 Eh
Thermal correction to Enthalpy 0.265087 Eh
Thermal correction to Gibbs Free Energy 0.200330 Eh
Sum of electronic and zero-point Energies -953.069935 Eh
Sum of electronic and thermal Energies -953.052450 Eh
Sum of electronic and thermal Enthalpies -953.051506 Eh
Sum of electronic and thermal Free Energies -953.116263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7219 2.5958 2.2380 3.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8386 -115.1347 -106.2477 -26.2863 1.4942 -8.4480

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