GENERAL INFO

Title: 000082551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 N 2
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: -621.975715366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 0.0081 -0.8904 0.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9904 -98.9411 -97.7923 0.5963 0.0346 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -621.975682130 Eh
Zero-point correction 0.412178 Eh
Thermal correction to Energy 0.433083 Eh
Thermal correction to Enthalpy 0.434028 Eh
Thermal correction to Gibbs Free Energy 0.360197 Eh
Sum of electronic and zero-point Energies -621.563504 Eh
Sum of electronic and thermal Energies -621.542599 Eh
Sum of electronic and thermal Enthalpies -621.541655 Eh
Sum of electronic and thermal Free Energies -621.615485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0227 -0.8902 0.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1951 -98.7377 -97.8378 0.9551 -0.0247 0.0251

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