GENERAL INFO

Title: 000067153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41455
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: -425.711871655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0396 -0.3104 -0.0085 0.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3135 -63.3257 -68.1811 -0.5832 3.1932 0.8502

JOB |

Energies

Energy Value Units
SCF Done: -425.711845248 Eh
Zero-point correction 0.272814 Eh
Thermal correction to Energy 0.286602 Eh
Thermal correction to Enthalpy 0.287546 Eh
Thermal correction to Gibbs Free Energy 0.231838 Eh
Sum of electronic and zero-point Energies -425.439031 Eh
Sum of electronic and thermal Energies -425.425243 Eh
Sum of electronic and thermal Enthalpies -425.424299 Eh
Sum of electronic and thermal Free Energies -425.480007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0357 0.3108 -0.0117 0.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1300 -63.3712 -68.3226 -0.5865 -3.0089 -0.9788

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