GENERAL INFO

Title: 000143723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -504.200603247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7262 1.1837 -0.5052 1.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6750 -76.1028 -76.9519 -0.0509 -0.1256 0.8327

JOB |

Energies

Energy Value Units
SCF Done: -504.200605329 Eh
Zero-point correction 0.327922 Eh
Thermal correction to Energy 0.344419 Eh
Thermal correction to Enthalpy 0.345363 Eh
Thermal correction to Gibbs Free Energy 0.283047 Eh
Sum of electronic and zero-point Energies -503.872683 Eh
Sum of electronic and thermal Energies -503.856187 Eh
Sum of electronic and thermal Enthalpies -503.855242 Eh
Sum of electronic and thermal Free Energies -503.917559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6911 1.2319 -0.4344 1.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6673 -76.3241 -76.7963 0.0251 0.2087 0.9476

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