GENERAL INFO

Title: 000239757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29F3N2O2
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: -1451.55286963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8280 -2.8291 -1.6998 4.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5416 -185.1951 -180.5846 -0.4901 7.8295 -5.5635

JOB |

Energies

Energy Value Units
SCF Done: -1451.55293237 Eh
Zero-point correction 0.482603 Eh
Thermal correction to Energy 0.510022 Eh
Thermal correction to Enthalpy 0.510966 Eh
Thermal correction to Gibbs Free Energy 0.422166 Eh
Sum of electronic and zero-point Energies -1451.070329 Eh
Sum of electronic and thermal Energies -1451.042910 Eh
Sum of electronic and thermal Enthalpies -1451.041966 Eh
Sum of electronic and thermal Free Energies -1451.130766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9057 2.8211 1.5781 4.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7397 -184.7274 -180.4651 0.2443 -7.4702 -5.4463

Report data Creative Commons License
This HTML file Creative Commons License