GENERAL INFO

Title: 000014702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 2 N 2 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: -1080.94431176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1564 0.5889 -0.3147 0.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1606 -141.9849 -119.0455 -0.3028 14.4670 10.7212

JOB |

Energies

Energy Value Units
SCF Done: -1080.94425529 Eh
Zero-point correction 0.343441 Eh
Thermal correction to Energy 0.365666 Eh
Thermal correction to Enthalpy 0.366611 Eh
Thermal correction to Gibbs Free Energy 0.288791 Eh
Sum of electronic and zero-point Energies -1080.600814 Eh
Sum of electronic and thermal Energies -1080.578589 Eh
Sum of electronic and thermal Enthalpies -1080.577645 Eh
Sum of electronic and thermal Free Energies -1080.655464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 -0.2471 0.6228 0.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2467 -121.5039 -139.5917 -9.2242 -10.9198 13.1670

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