GENERAL INFO

Title: 000189563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 F 2 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: -1406.92474981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6080 2.2586 -1.2052 2.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3013 -163.8819 -172.5116 -13.8004 0.2724 11.1852

JOB |

Energies

Energy Value Units
SCF Done: -1406.92472191 Eh
Zero-point correction 0.432532 Eh
Thermal correction to Energy 0.459231 Eh
Thermal correction to Enthalpy 0.460175 Eh
Thermal correction to Gibbs Free Energy 0.372593 Eh
Sum of electronic and zero-point Energies -1406.492190 Eh
Sum of electronic and thermal Energies -1406.465491 Eh
Sum of electronic and thermal Enthalpies -1406.464547 Eh
Sum of electronic and thermal Free Energies -1406.552129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6443 2.3549 -0.9818 2.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1850 -165.4129 -170.5067 -13.6982 0.4518 12.1402

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