GENERAL INFO

Title: 000217377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N
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: -677.317741445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2570 0.8504 -0.5527 1.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3744 -112.1161 -99.3760 -1.5123 -0.2632 5.7153

JOB |

Energies

Energy Value Units
SCF Done: -677.317074809 Eh
Zero-point correction 0.354266 Eh
Thermal correction to Energy 0.368823 Eh
Thermal correction to Enthalpy 0.369767 Eh
Thermal correction to Gibbs Free Energy 0.313783 Eh
Sum of electronic and zero-point Energies -676.962809 Eh
Sum of electronic and thermal Energies -676.948252 Eh
Sum of electronic and thermal Enthalpies -676.947308 Eh
Sum of electronic and thermal Free Energies -677.003292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2148 -0.6868 0.7599 1.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1728 -108.3352 -103.2331 0.7158 0.4687 8.1267

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