GENERAL INFO

Title: 000038924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -678.505012757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4252 1.1367 0.8178 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3963 -102.4122 -106.8129 3.9552 2.4869 -2.3457

JOB |

Energies

Energy Value Units
SCF Done: -678.504988705 Eh
Zero-point correction 0.372815 Eh
Thermal correction to Energy 0.389593 Eh
Thermal correction to Enthalpy 0.390537 Eh
Thermal correction to Gibbs Free Energy 0.329590 Eh
Sum of electronic and zero-point Energies -678.132174 Eh
Sum of electronic and thermal Energies -678.115396 Eh
Sum of electronic and thermal Enthalpies -678.114452 Eh
Sum of electronic and thermal Free Energies -678.175399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4192 -1.1195 0.8444 1.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2915 -102.5479 -106.9453 3.7876 -2.6610 2.3068

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