GENERAL INFO

Title: 000122019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 F 1 N 2 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: -1322.65425820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0706 3.1470 -0.6563 3.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3910 -159.0481 -168.1737 10.7137 5.8536 -2.9860

JOB |

Energies

Energy Value Units
SCF Done: -1322.65416909 Eh
Zero-point correction 0.403497 Eh
Thermal correction to Energy 0.430802 Eh
Thermal correction to Enthalpy 0.431746 Eh
Thermal correction to Gibbs Free Energy 0.339109 Eh
Sum of electronic and zero-point Energies -1322.250672 Eh
Sum of electronic and thermal Energies -1322.223367 Eh
Sum of electronic and thermal Enthalpies -1322.222423 Eh
Sum of electronic and thermal Free Energies -1322.315060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3031 0.1003 -0.7488 3.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9029 -145.9618 -164.9082 -6.9023 3.7672 8.9909

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