GENERAL INFO

Title: 000294982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16F3NO3
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: -1159.84712747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2033 -4.2037 -3.2029 6.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0001 -127.6977 -127.9851 18.1820 6.6082 3.2349

JOB |

Energies

Energy Value Units
SCF Done: -1159.84711405 Eh
Zero-point correction 0.289899 Eh
Thermal correction to Energy 0.309260 Eh
Thermal correction to Enthalpy 0.310204 Eh
Thermal correction to Gibbs Free Energy 0.238790 Eh
Sum of electronic and zero-point Energies -1159.557215 Eh
Sum of electronic and thermal Energies -1159.537854 Eh
Sum of electronic and thermal Enthalpies -1159.536910 Eh
Sum of electronic and thermal Free Energies -1159.608324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2796 5.2088 0.5487 6.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7256 -123.0454 -130.7222 -18.6407 4.0000 1.6729

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