GENERAL INFO

Title: 000176758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 3 N 3 O 2
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: -1115.49604198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3923 1.9483 -2.2025 3.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9934 -126.1846 -120.4033 -17.2019 23.7913 -2.8987

JOB |

Energies

Energy Value Units
SCF Done: -1115.49604125 Eh
Zero-point correction 0.236656 Eh
Thermal correction to Energy 0.256493 Eh
Thermal correction to Enthalpy 0.257437 Eh
Thermal correction to Gibbs Free Energy 0.186698 Eh
Sum of electronic and zero-point Energies -1115.259385 Eh
Sum of electronic and thermal Energies -1115.239549 Eh
Sum of electronic and thermal Enthalpies -1115.238604 Eh
Sum of electronic and thermal Free Energies -1115.309343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4238 -2.7001 1.1260 3.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4621 -121.9985 -123.4109 25.9076 -13.9049 -4.6533

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