GENERAL INFO

Title: 000003604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -583.418499679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0017 -0.0198 0.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
124.7286 -75.2368 -74.5963 -2.7988 0.0332 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -583.418504576 Eh
Zero-point correction 0.414297 Eh
Thermal correction to Energy 0.433555 Eh
Thermal correction to Enthalpy 0.434499 Eh
Thermal correction to Gibbs Free Energy 0.365745 Eh
Sum of electronic and zero-point Energies -583.004208 Eh
Sum of electronic and thermal Energies -582.984950 Eh
Sum of electronic and thermal Enthalpies -582.984005 Eh
Sum of electronic and thermal Free Energies -583.052759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0014 0.0064 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
124.7676 -75.2753 -74.5962 -0.3994 -0.0043 0.0010

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