GENERAL INFO

Title: 000154046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 F 1 N 4
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: -977.935136466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8691 1.1126 0.9983 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3213 -117.9699 -133.3610 -7.0597 3.9273 2.2011

JOB |

Energies

Energy Value Units
SCF Done: -977.935158839 Eh
Zero-point correction 0.353038 Eh
Thermal correction to Energy 0.373404 Eh
Thermal correction to Enthalpy 0.374348 Eh
Thermal correction to Gibbs Free Energy 0.299690 Eh
Sum of electronic and zero-point Energies -977.582121 Eh
Sum of electronic and thermal Energies -977.561755 Eh
Sum of electronic and thermal Enthalpies -977.560811 Eh
Sum of electronic and thermal Free Energies -977.635469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8708 -1.1866 0.9072 1.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2912 -117.5622 -133.6194 -6.4448 -4.4481 -0.9726

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