GENERAL INFO

Title: 000033235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21970
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: -676.107754332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6109 0.5078 -0.6109 1.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7514 -94.9063 -107.3274 -1.0031 7.4394 0.3421

JOB |

Energies

Energy Value Units
SCF Done: -676.107759826 Eh
Zero-point correction 0.328133 Eh
Thermal correction to Energy 0.344808 Eh
Thermal correction to Enthalpy 0.345753 Eh
Thermal correction to Gibbs Free Energy 0.282194 Eh
Sum of electronic and zero-point Energies -675.779627 Eh
Sum of electronic and thermal Energies -675.762951 Eh
Sum of electronic and thermal Enthalpies -675.762007 Eh
Sum of electronic and thermal Free Energies -675.825565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6244 0.4536 0.6397 1.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0674 -94.9574 -107.3037 0.4632 7.3311 0.1467

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