GENERAL INFO

Title: 000256226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7F3N2O
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: -678.182865523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8592 -1.1745 0.0003 6.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7048 -63.8699 -63.6813 -0.4904 0.0044 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -678.182870310 Eh
Zero-point correction 0.122012 Eh
Thermal correction to Energy 0.133350 Eh
Thermal correction to Enthalpy 0.134294 Eh
Thermal correction to Gibbs Free Energy 0.083924 Eh
Sum of electronic and zero-point Energies -678.060858 Eh
Sum of electronic and thermal Energies -678.049520 Eh
Sum of electronic and thermal Enthalpies -678.048576 Eh
Sum of electronic and thermal Free Energies -678.098946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8848 1.0140 0.0000 6.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4167 -63.9276 -63.6814 0.9213 -0.0050 -0.0001

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