GENERAL INFO

Title: 000200568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -733.866086745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7635 3.0443 0.7608 3.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4138 -101.2480 -88.8066 -13.8243 1.6848 -2.6616

JOB |

Energies

Energy Value Units
SCF Done: -733.866080078 Eh
Zero-point correction 0.261762 Eh
Thermal correction to Energy 0.276794 Eh
Thermal correction to Enthalpy 0.277738 Eh
Thermal correction to Gibbs Free Energy 0.219602 Eh
Sum of electronic and zero-point Energies -733.604318 Eh
Sum of electronic and thermal Energies -733.589286 Eh
Sum of electronic and thermal Enthalpies -733.588342 Eh
Sum of electronic and thermal Free Energies -733.646478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8518 -2.9996 0.8397 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9648 -101.9630 -88.9603 -13.7380 -0.9230 3.3827

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