GENERAL INFO

Title: 000062436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -677.294900366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1325 0.5295 -0.0126 0.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3157 -105.0822 -98.4504 0.4406 -0.0098 0.0813

JOB |

Energies

Energy Value Units
SCF Done: -677.294809332 Eh
Zero-point correction 0.353735 Eh
Thermal correction to Energy 0.368483 Eh
Thermal correction to Enthalpy 0.369427 Eh
Thermal correction to Gibbs Free Energy 0.311828 Eh
Sum of electronic and zero-point Energies -676.941075 Eh
Sum of electronic and thermal Energies -676.926326 Eh
Sum of electronic and thermal Enthalpies -676.925382 Eh
Sum of electronic and thermal Free Energies -676.982981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 0.5408 0.0008 0.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4289 -104.9691 -98.4512 -0.7710 0.0145 0.0664

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