GENERAL INFO

Title: 000200287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 F 1 N 1 O 2
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: -1123.01489132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8188 2.1904 -2.1242 3.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8905 -147.0049 -150.4329 -11.8471 -0.0958 3.9797

JOB |

Energies

Energy Value Units
SCF Done: -1123.01490846 Eh
Zero-point correction 0.490850 Eh
Thermal correction to Energy 0.517913 Eh
Thermal correction to Enthalpy 0.518857 Eh
Thermal correction to Gibbs Free Energy 0.429084 Eh
Sum of electronic and zero-point Energies -1122.524058 Eh
Sum of electronic and thermal Energies -1122.496996 Eh
Sum of electronic and thermal Enthalpies -1122.496052 Eh
Sum of electronic and thermal Free Energies -1122.585824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7727 2.2457 2.1054 3.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9944 -147.0619 -150.2448 11.5297 -0.2779 -4.0613

Report data Creative Commons License
This HTML file Creative Commons License