GENERAL INFO

Title: 000124048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1261.29443795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8029 5.3813 -1.1928 8.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8223 -153.6167 -143.5855 -11.0558 -4.5079 -0.7973

JOB |

Energies

Energy Value Units
SCF Done: -1261.29442113 Eh
Zero-point correction 0.358084 Eh
Thermal correction to Energy 0.382844 Eh
Thermal correction to Enthalpy 0.383788 Eh
Thermal correction to Gibbs Free Energy 0.302897 Eh
Sum of electronic and zero-point Energies -1260.936337 Eh
Sum of electronic and thermal Energies -1260.911577 Eh
Sum of electronic and thermal Enthalpies -1260.910633 Eh
Sum of electronic and thermal Free Energies -1260.991524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6610 5.4364 1.6558 8.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3968 -154.9613 -143.8656 12.4324 -2.7642 -0.5866

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