GENERAL INFO

Title: 000052827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 1 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: -1270.66613564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6671 1.5795 -1.8666 2.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7748 -158.1113 -167.3889 4.8002 5.1189 -3.8564

JOB |

Energies

Energy Value Units
SCF Done: -1270.66617244 Eh
Zero-point correction 0.440577 Eh
Thermal correction to Energy 0.466195 Eh
Thermal correction to Enthalpy 0.467139 Eh
Thermal correction to Gibbs Free Energy 0.381112 Eh
Sum of electronic and zero-point Energies -1270.225595 Eh
Sum of electronic and thermal Energies -1270.199977 Eh
Sum of electronic and thermal Enthalpies -1270.199033 Eh
Sum of electronic and thermal Free Energies -1270.285060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6802 -1.3568 2.0252 2.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2146 -159.4408 -167.0288 -5.5616 -4.8092 -4.6874

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