GENERAL INFO

Title: 000245948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152088
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: -1157.32055471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1090 5.0203 0.4466 7.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4731 -143.0366 -120.1522 -7.6298 -0.6861 2.3786

JOB |

Energies

Energy Value Units
SCF Done: -1157.32059076 Eh
Zero-point correction 0.239234 Eh
Thermal correction to Energy 0.259273 Eh
Thermal correction to Enthalpy 0.260217 Eh
Thermal correction to Gibbs Free Energy 0.184902 Eh
Sum of electronic and zero-point Energies -1157.081356 Eh
Sum of electronic and thermal Energies -1157.061317 Eh
Sum of electronic and thermal Enthalpies -1157.060373 Eh
Sum of electronic and thermal Free Energies -1157.135689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3989 -4.5478 -1.0519 7.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5634 -141.7409 -122.3022 -7.6950 -0.3563 -6.8361

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