GENERAL INFO

Title: 000058085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 F 1 N 2 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: -1363.99182915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6375 1.8190 -1.1928 2.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6410 -178.9775 -178.2565 10.9657 11.1017 -12.0701

JOB |

Energies

Energy Value Units
SCF Done: -1363.99175788 Eh
Zero-point correction 0.461777 Eh
Thermal correction to Energy 0.489037 Eh
Thermal correction to Enthalpy 0.489982 Eh
Thermal correction to Gibbs Free Energy 0.402174 Eh
Sum of electronic and zero-point Energies -1363.529981 Eh
Sum of electronic and thermal Energies -1363.502720 Eh
Sum of electronic and thermal Enthalpies -1363.501776 Eh
Sum of electronic and thermal Free Energies -1363.589584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6411 -1.6657 -1.3944 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9712 -181.8184 -175.5517 12.0782 -9.8586 11.5053

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