GENERAL INFO

Title: 000121576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 F 1 N 3 O 3
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: -1457.41444687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 4.1300 1.7693 4.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4262 -185.7412 -187.3275 -14.0165 7.4998 4.6861

JOB |

Energies

Energy Value Units
SCF Done: -1457.41435060 Eh
Zero-point correction 0.484751 Eh
Thermal correction to Energy 0.514418 Eh
Thermal correction to Enthalpy 0.515362 Eh
Thermal correction to Gibbs Free Energy 0.418036 Eh
Sum of electronic and zero-point Energies -1456.929600 Eh
Sum of electronic and thermal Energies -1456.899933 Eh
Sum of electronic and thermal Enthalpies -1456.898989 Eh
Sum of electronic and thermal Free Energies -1456.996315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0861 -3.9598 2.0549 4.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1020 -187.4946 -187.0457 -15.4675 -6.5265 -4.8878

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