GENERAL INFO

Title: 000056050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -425.739651611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6658 1.7765 -0.0363 1.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4612 -66.6593 -61.9995 5.8084 4.8271 -0.1167

JOB |

Energies

Energy Value Units
SCF Done: -425.739644260 Eh
Zero-point correction 0.274335 Eh
Thermal correction to Energy 0.288314 Eh
Thermal correction to Enthalpy 0.289259 Eh
Thermal correction to Gibbs Free Energy 0.232803 Eh
Sum of electronic and zero-point Energies -425.465309 Eh
Sum of electronic and thermal Energies -425.451330 Eh
Sum of electronic and thermal Enthalpies -425.450386 Eh
Sum of electronic and thermal Free Energies -425.506841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6551 -1.7800 0.0621 1.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4281 -66.7669 -62.0001 5.6044 -5.1143 0.4162

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