GENERAL INFO

Title: 000290531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30F3N3
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: -1356.52200638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2416 -1.3884 2.0381 10.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9762 -174.8505 -170.9591 10.4022 6.5731 6.0628

JOB |

Energies

Energy Value Units
SCF Done: -1356.52200064 Eh
Zero-point correction 0.485131 Eh
Thermal correction to Energy 0.514765 Eh
Thermal correction to Enthalpy 0.515710 Eh
Thermal correction to Gibbs Free Energy 0.419763 Eh
Sum of electronic and zero-point Energies -1356.036869 Eh
Sum of electronic and thermal Energies -1356.007235 Eh
Sum of electronic and thermal Enthalpies -1356.006291 Eh
Sum of electronic and thermal Free Energies -1356.102238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2971 1.3495 -1.7664 10.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6595 -174.9124 -170.6063 -9.1214 -7.1236 5.5512

Report data Creative Commons License
This HTML file Creative Commons License