GENERAL INFO

Title: 000237077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18FNO
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: -696.989277936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8302 -0.7299 1.9045 2.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6494 -89.0334 -95.9214 -4.1080 -1.3275 -0.3251

JOB |

Energies

Energy Value Units
SCF Done: -696.989297984 Eh
Zero-point correction 0.277659 Eh
Thermal correction to Energy 0.293500 Eh
Thermal correction to Enthalpy 0.294444 Eh
Thermal correction to Gibbs Free Energy 0.233364 Eh
Sum of electronic and zero-point Energies -696.711639 Eh
Sum of electronic and thermal Energies -696.695798 Eh
Sum of electronic and thermal Enthalpies -696.694854 Eh
Sum of electronic and thermal Free Energies -696.755934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7549 0.2955 -2.0839 2.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9353 -90.2207 -95.6265 3.5228 0.0243 -1.8919

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