GENERAL INFO

Title: 000200357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 F 1 N 3
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: -923.863856877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9077 0.3841 -0.2710 4.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8966 -123.0808 -119.9127 -4.4128 7.5872 5.2931

JOB |

Energies

Energy Value Units
SCF Done: -923.863936248 Eh
Zero-point correction 0.357233 Eh
Thermal correction to Energy 0.377929 Eh
Thermal correction to Enthalpy 0.378873 Eh
Thermal correction to Gibbs Free Energy 0.305680 Eh
Sum of electronic and zero-point Energies -923.506703 Eh
Sum of electronic and thermal Energies -923.486008 Eh
Sum of electronic and thermal Enthalpies -923.485063 Eh
Sum of electronic and thermal Free Energies -923.558256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8875 -0.0670 0.6320 4.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3566 -122.3457 -121.1210 2.8805 8.6874 -4.7755

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