GENERAL INFO

Title: 000043905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 F 3 N 1 O 3
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: -1083.69971494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5150 -3.0441 -1.2860 4.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2674 -112.6835 -116.6940 9.7210 -10.3236 0.1376

JOB |

Energies

Energy Value Units
SCF Done: -1083.69971817 Eh
Zero-point correction 0.275316 Eh
Thermal correction to Energy 0.296355 Eh
Thermal correction to Enthalpy 0.297299 Eh
Thermal correction to Gibbs Free Energy 0.220559 Eh
Sum of electronic and zero-point Energies -1083.424402 Eh
Sum of electronic and thermal Energies -1083.403363 Eh
Sum of electronic and thermal Enthalpies -1083.402419 Eh
Sum of electronic and thermal Free Energies -1083.479159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4914 0.1426 3.3192 4.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9413 -115.4141 -113.5811 -13.3294 -4.3312 1.6522

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