GENERAL INFO

Title: 000028870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -561.894407963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 0.8442 0.4910 0.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0448 -84.7425 -86.9831 -0.5499 -1.6104 0.4532

JOB |

Energies

Energy Value Units
SCF Done: -561.894401035 Eh
Zero-point correction 0.311547 Eh
Thermal correction to Energy 0.325441 Eh
Thermal correction to Enthalpy 0.326385 Eh
Thermal correction to Gibbs Free Energy 0.272003 Eh
Sum of electronic and zero-point Energies -561.582855 Eh
Sum of electronic and thermal Energies -561.568960 Eh
Sum of electronic and thermal Enthalpies -561.568016 Eh
Sum of electronic and thermal Free Energies -561.622398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 -0.8592 0.4642 0.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0569 -84.8672 -86.9990 -0.5470 1.6031 -0.3301

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