GENERAL INFO

Title: 000133905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 3 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: -1222.08618042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7125 7.1438 -0.7196 9.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3403 -143.0726 -142.4881 2.3830 -5.8664 -1.9062

JOB |

Energies

Energy Value Units
SCF Done: -1222.08609832 Eh
Zero-point correction 0.333037 Eh
Thermal correction to Energy 0.354898 Eh
Thermal correction to Enthalpy 0.355842 Eh
Thermal correction to Gibbs Free Energy 0.281127 Eh
Sum of electronic and zero-point Energies -1221.753061 Eh
Sum of electronic and thermal Energies -1221.731200 Eh
Sum of electronic and thermal Enthalpies -1221.730256 Eh
Sum of electronic and thermal Free Energies -1221.804972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7531 -7.1099 -0.7312 9.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0146 -142.3430 -143.0820 -4.2719 5.0005 -1.9954

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