GENERAL INFO

Title: 000126734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 F 1 N 1 O 2
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: -963.616786074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2251 1.6957 0.5627 3.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0348 -120.6654 -122.3542 -17.1411 1.0005 4.9947

JOB |

Energies

Energy Value Units
SCF Done: -963.616820851 Eh
Zero-point correction 0.336031 Eh
Thermal correction to Energy 0.355009 Eh
Thermal correction to Enthalpy 0.355953 Eh
Thermal correction to Gibbs Free Energy 0.286568 Eh
Sum of electronic and zero-point Energies -963.280790 Eh
Sum of electronic and thermal Energies -963.261812 Eh
Sum of electronic and thermal Enthalpies -963.260867 Eh
Sum of electronic and thermal Free Energies -963.330253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0163 -2.0529 0.5268 3.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4462 -122.8859 -123.1495 -17.8768 -2.3570 -4.1413

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