GENERAL INFO

Title: 000046538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.541226201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6442 0.8207 -0.1161 1.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4162 -64.5964 -64.1416 -3.0021 3.0217 1.4637

JOB |

Energies

Energy Value Units
SCF Done: -424.541179265 Eh
Zero-point correction 0.252362 Eh
Thermal correction to Energy 0.264206 Eh
Thermal correction to Enthalpy 0.265151 Eh
Thermal correction to Gibbs Free Energy 0.215218 Eh
Sum of electronic and zero-point Energies -424.288817 Eh
Sum of electronic and thermal Energies -424.276973 Eh
Sum of electronic and thermal Enthalpies -424.276029 Eh
Sum of electronic and thermal Free Energies -424.325961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6210 0.8450 -0.0389 1.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9924 -65.1704 -64.0381 -3.3005 2.6038 1.6366

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