GENERAL INFO

Title: 000287828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25FN2O
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: -1250.57182455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3877 -0.1046 1.8198 1.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2197 -172.1956 -165.7639 -0.2292 -3.9236 -0.5216

JOB |

Energies

Energy Value Units
SCF Done: -1250.57179307 Eh
Zero-point correction 0.438598 Eh
Thermal correction to Energy 0.463783 Eh
Thermal correction to Enthalpy 0.464727 Eh
Thermal correction to Gibbs Free Energy 0.379146 Eh
Sum of electronic and zero-point Energies -1250.133195 Eh
Sum of electronic and thermal Energies -1250.108010 Eh
Sum of electronic and thermal Enthalpies -1250.107066 Eh
Sum of electronic and thermal Free Energies -1250.192647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4227 0.4185 -1.7653 1.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0983 -171.8535 -166.1098 0.7723 -4.1285 -1.4881

Report data Creative Commons License
This HTML file Creative Commons License