GENERAL INFO

Title: 000163662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 F 5 N 1 O 4
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: -1434.44277491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2435 7.9460 2.8332 8.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8066 -149.4569 -142.2051 -0.4864 5.0216 6.7526

JOB |

Energies

Energy Value Units
SCF Done: -1434.44274172 Eh
Zero-point correction 0.293371 Eh
Thermal correction to Energy 0.320019 Eh
Thermal correction to Enthalpy 0.320963 Eh
Thermal correction to Gibbs Free Energy 0.234086 Eh
Sum of electronic and zero-point Energies -1434.149371 Eh
Sum of electronic and thermal Energies -1434.122722 Eh
Sum of electronic and thermal Enthalpies -1434.121778 Eh
Sum of electronic and thermal Free Energies -1434.208655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7072 -7.9230 -2.4682 8.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1773 -148.3017 -142.1719 0.6676 -5.0527 7.0010

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