GENERAL INFO

Title: 000030365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 F 2 N 1 O 2
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: -1293.44731185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2128 -1.8995 0.4087 3.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2391 -174.6688 -157.3825 -11.5787 9.8138 0.3916

JOB |

Energies

Energy Value Units
SCF Done: -1293.44720800 Eh
Zero-point correction 0.403150 Eh
Thermal correction to Energy 0.428514 Eh
Thermal correction to Enthalpy 0.429458 Eh
Thermal correction to Gibbs Free Energy 0.345534 Eh
Sum of electronic and zero-point Energies -1293.044058 Eh
Sum of electronic and thermal Energies -1293.018694 Eh
Sum of electronic and thermal Enthalpies -1293.017750 Eh
Sum of electronic and thermal Free Energies -1293.101674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2598 -1.8440 -0.2678 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6935 -175.2538 -157.3579 11.5634 8.7561 0.8300

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