GENERAL INFO

Title: 000245947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12F3NO3
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: -1157.31929441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5812 -5.3262 0.1403 8.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5583 -142.7713 -121.6179 -7.8511 1.9579 -3.7804

JOB |

Energies

Energy Value Units
SCF Done: -1157.31914482 Eh
Zero-point correction 0.239334 Eh
Thermal correction to Energy 0.258121 Eh
Thermal correction to Enthalpy 0.259066 Eh
Thermal correction to Gibbs Free Energy 0.190723 Eh
Sum of electronic and zero-point Energies -1157.079811 Eh
Sum of electronic and thermal Energies -1157.061023 Eh
Sum of electronic and thermal Enthalpies -1157.060079 Eh
Sum of electronic and thermal Free Energies -1157.128421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9794 -4.7407 -0.7225 8.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4099 -143.3120 -122.5004 -7.8268 1.9077 -4.5135

Report data Creative Commons License
This HTML file Creative Commons License