GENERAL INFO

Title: 000132306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 F 1 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: -1344.63295243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9085 -0.7856 -1.2137 2.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7064 -182.5738 -155.4890 0.5382 -19.9526 1.7893

JOB |

Energies

Energy Value Units
SCF Done: -1344.63294754 Eh
Zero-point correction 0.422690 Eh
Thermal correction to Energy 0.448979 Eh
Thermal correction to Enthalpy 0.449923 Eh
Thermal correction to Gibbs Free Energy 0.361319 Eh
Sum of electronic and zero-point Energies -1344.210258 Eh
Sum of electronic and thermal Energies -1344.183969 Eh
Sum of electronic and thermal Enthalpies -1344.183024 Eh
Sum of electronic and thermal Free Energies -1344.271628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9086 -1.2799 -0.6667 2.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4015 -174.3862 -163.5197 -9.3964 -17.3232 12.7142

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