GENERAL INFO

Title: 000032071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 1 N 2 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: -1402.24032326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5523 0.6531 1.4443 3.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4216 -171.7346 -167.4719 0.0773 2.3140 10.5355

JOB |

Energies

Energy Value Units
SCF Done: -1402.24035194 Eh
Zero-point correction 0.480939 Eh
Thermal correction to Energy 0.511284 Eh
Thermal correction to Enthalpy 0.512228 Eh
Thermal correction to Gibbs Free Energy 0.413112 Eh
Sum of electronic and zero-point Energies -1401.759413 Eh
Sum of electronic and thermal Energies -1401.729068 Eh
Sum of electronic and thermal Enthalpies -1401.728124 Eh
Sum of electronic and thermal Free Energies -1401.827240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6991 0.1027 -1.3147 3.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3929 -178.9086 -161.0562 -1.0043 -8.0174 5.1534

Report data Creative Commons License
This HTML file Creative Commons License