GENERAL INFO

Title: 000014672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 F 1 N 1 O 1
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: -890.862103330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5249 -0.7110 -1.8893 3.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5028 -127.3219 -118.5649 -1.6301 -1.0516 -2.5594

JOB |

Energies

Energy Value Units
SCF Done: -890.862054987 Eh
Zero-point correction 0.373831 Eh
Thermal correction to Energy 0.393891 Eh
Thermal correction to Enthalpy 0.394835 Eh
Thermal correction to Gibbs Free Energy 0.322570 Eh
Sum of electronic and zero-point Energies -890.488224 Eh
Sum of electronic and thermal Energies -890.468164 Eh
Sum of electronic and thermal Enthalpies -890.467220 Eh
Sum of electronic and thermal Free Energies -890.539485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4770 0.7889 1.9215 3.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6072 -127.3901 -118.4371 1.4935 0.5896 -2.4414

Report data Creative Commons License
This HTML file Creative Commons License