GENERAL INFO

Title: 000019049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13128
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: -424.542435090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 -1.0167 0.2831 1.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9751 -64.1565 -63.0031 -3.5153 3.3787 1.3438

JOB |

Energies

Energy Value Units
SCF Done: -424.542427175 Eh
Zero-point correction 0.255608 Eh
Thermal correction to Energy 0.266795 Eh
Thermal correction to Enthalpy 0.267739 Eh
Thermal correction to Gibbs Free Energy 0.218460 Eh
Sum of electronic and zero-point Energies -424.286820 Eh
Sum of electronic and thermal Energies -424.275632 Eh
Sum of electronic and thermal Enthalpies -424.274688 Eh
Sum of electronic and thermal Free Energies -424.323967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -1.0045 -0.3234 1.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8012 -64.1390 -63.2007 3.2397 3.4265 -1.4738

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