GENERAL INFO

Title: 000152946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1377.84880518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4081 -6.6047 -1.2870 9.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2404 -171.1240 -160.8666 -6.9709 -1.9836 0.8699

JOB |

Energies

Energy Value Units
SCF Done: -1377.84859012 Eh
Zero-point correction 0.421918 Eh
Thermal correction to Energy 0.447658 Eh
Thermal correction to Enthalpy 0.448603 Eh
Thermal correction to Gibbs Free Energy 0.365709 Eh
Sum of electronic and zero-point Energies -1377.426672 Eh
Sum of electronic and thermal Energies -1377.400932 Eh
Sum of electronic and thermal Enthalpies -1377.399988 Eh
Sum of electronic and thermal Free Energies -1377.482881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4393 6.4362 1.8622 9.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6735 -171.8491 -160.8052 7.7312 2.5939 -0.4299

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