GENERAL INFO

Title: 000184961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 3 N 1 O 5
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: -1386.18760904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7999 1.1260 1.5991 5.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9669 -145.4790 -144.6146 -16.7251 13.2930 -2.6810

JOB |

Energies

Energy Value Units
SCF Done: -1386.18757025 Eh
Zero-point correction 0.304413 Eh
Thermal correction to Energy 0.328599 Eh
Thermal correction to Enthalpy 0.329544 Eh
Thermal correction to Gibbs Free Energy 0.246481 Eh
Sum of electronic and zero-point Energies -1385.883157 Eh
Sum of electronic and thermal Energies -1385.858971 Eh
Sum of electronic and thermal Enthalpies -1385.858027 Eh
Sum of electronic and thermal Free Energies -1385.941089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9867 -0.3481 -1.3666 5.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0287 -149.8466 -145.1862 20.0659 5.7922 3.5833

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