GENERAL INFO

Title: 000124737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 F 3 N 1 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: -1430.99532453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 2.7308 0.1103 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2746 -165.7076 -173.8966 16.9061 -1.4706 14.6200

JOB |

Energies

Energy Value Units
SCF Done: -1430.99521736 Eh
Zero-point correction 0.414504 Eh
Thermal correction to Energy 0.443099 Eh
Thermal correction to Enthalpy 0.444043 Eh
Thermal correction to Gibbs Free Energy 0.349584 Eh
Sum of electronic and zero-point Energies -1430.580713 Eh
Sum of electronic and thermal Energies -1430.552119 Eh
Sum of electronic and thermal Enthalpies -1430.551174 Eh
Sum of electronic and thermal Free Energies -1430.645633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2093 2.7229 -0.1013 2.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3560 -167.7275 -173.9954 -18.7785 -0.3259 -14.6243

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