GENERAL INFO

Title: 000188511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 F 5 N 2 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: -1639.77576439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0041 -0.9200 -0.4001 8.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2060 -178.8169 -171.7057 -9.2086 10.2092 -4.5030

JOB |

Energies

Energy Value Units
SCF Done: -1639.77570287 Eh
Zero-point correction 0.307916 Eh
Thermal correction to Energy 0.335418 Eh
Thermal correction to Enthalpy 0.336362 Eh
Thermal correction to Gibbs Free Energy 0.247595 Eh
Sum of electronic and zero-point Energies -1639.467787 Eh
Sum of electronic and thermal Energies -1639.440285 Eh
Sum of electronic and thermal Enthalpies -1639.439341 Eh
Sum of electronic and thermal Free Energies -1639.528107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8921 -1.5758 0.5567 8.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1780 -180.1198 -167.9391 -6.5900 13.6330 -0.8832

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