GENERAL INFO

Title: 000040902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 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: -676.114462741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3053 0.2458 -0.8050 1.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0989 -96.1024 -107.4499 -1.1422 1.1958 0.8483

JOB |

Energies

Energy Value Units
SCF Done: -676.114484479 Eh
Zero-point correction 0.332718 Eh
Thermal correction to Energy 0.346627 Eh
Thermal correction to Enthalpy 0.347571 Eh
Thermal correction to Gibbs Free Energy 0.292985 Eh
Sum of electronic and zero-point Energies -675.781767 Eh
Sum of electronic and thermal Energies -675.767858 Eh
Sum of electronic and thermal Enthalpies -675.766914 Eh
Sum of electronic and thermal Free Energies -675.821500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3007 -0.2282 0.8172 1.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4838 -96.1030 -107.4632 1.1050 -1.1471 0.7351

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