GENERAL INFO

Title: 000218620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28FN3O5
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: -1531.42508609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3182 -6.9233 -2.7604 7.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4490 -227.4744 -183.9722 15.1395 -2.2788 9.5249

JOB |

Energies

Energy Value Units
SCF Done: -1531.42505092 Eh
Zero-point correction 0.480808 Eh
Thermal correction to Energy 0.510194 Eh
Thermal correction to Enthalpy 0.511138 Eh
Thermal correction to Gibbs Free Energy 0.416909 Eh
Sum of electronic and zero-point Energies -1530.944243 Eh
Sum of electronic and thermal Energies -1530.914857 Eh
Sum of electronic and thermal Enthalpies -1530.913912 Eh
Sum of electronic and thermal Free Energies -1531.008142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6982 -6.9743 2.2345 7.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1925 -227.4602 -185.0567 -15.5502 -4.8399 -12.9107

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