GENERAL INFO

Title: 000218535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22F3NO
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: -1051.17242053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0361 -2.6182 -1.4133 5.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8454 -131.8716 -122.7335 -6.3975 0.7745 5.9246

JOB |

Energies

Energy Value Units
SCF Done: -1051.17242891 Eh
Zero-point correction 0.351307 Eh
Thermal correction to Energy 0.374041 Eh
Thermal correction to Enthalpy 0.374985 Eh
Thermal correction to Gibbs Free Energy 0.294197 Eh
Sum of electronic and zero-point Energies -1050.821122 Eh
Sum of electronic and thermal Energies -1050.798388 Eh
Sum of electronic and thermal Enthalpies -1050.797444 Eh
Sum of electronic and thermal Free Energies -1050.878232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1116 2.6309 1.1446 5.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1835 -131.2210 -123.8033 6.3127 -1.0205 6.7325

Report data Creative Commons License
This HTML file Creative Commons License