GENERAL INFO

Title: 000141273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73490
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: -424.510271886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5393 0.3895 -1.3660 1.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9588 -63.6122 -64.6791 -1.1870 1.2819 1.0096

JOB |

Energies

Energy Value Units
SCF Done: -424.510242380 Eh
Zero-point correction 0.252430 Eh
Thermal correction to Energy 0.263925 Eh
Thermal correction to Enthalpy 0.264869 Eh
Thermal correction to Gibbs Free Energy 0.216915 Eh
Sum of electronic and zero-point Energies -424.257812 Eh
Sum of electronic and thermal Energies -424.246317 Eh
Sum of electronic and thermal Enthalpies -424.245373 Eh
Sum of electronic and thermal Free Energies -424.293327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5192 -0.3403 -1.3866 1.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9386 -63.5498 -64.8279 -1.1211 -1.3283 -0.9898

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