GENERAL INFO

Title: 000217861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3
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: -786.674905069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6588 5.4533 0.2808 6.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6654 -123.5380 -117.2961 -10.9910 0.0637 -0.1361

JOB |

Energies

Energy Value Units
SCF Done: -786.674854374 Eh
Zero-point correction 0.362669 Eh
Thermal correction to Energy 0.380882 Eh
Thermal correction to Enthalpy 0.381826 Eh
Thermal correction to Gibbs Free Energy 0.315130 Eh
Sum of electronic and zero-point Energies -786.312186 Eh
Sum of electronic and thermal Energies -786.293972 Eh
Sum of electronic and thermal Enthalpies -786.293028 Eh
Sum of electronic and thermal Free Energies -786.359725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1693 -5.7562 0.1906 6.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8961 -126.5980 -117.2964 -10.1603 0.0004 0.0099

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