GENERAL INFO

Title: 000013660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -525.453228235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3286 0.4574 0.2688 5.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6222 -72.4002 -72.0693 0.7395 0.9731 -0.1534

JOB |

Energies

Energy Value Units
SCF Done: -525.453235700 Eh
Zero-point correction 0.342656 Eh
Thermal correction to Energy 0.356432 Eh
Thermal correction to Enthalpy 0.357376 Eh
Thermal correction to Gibbs Free Energy 0.305288 Eh
Sum of electronic and zero-point Energies -525.110580 Eh
Sum of electronic and thermal Energies -525.096804 Eh
Sum of electronic and thermal Enthalpies -525.095860 Eh
Sum of electronic and thermal Free Energies -525.147948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1872 -0.4335 0.0623 5.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9342 -72.4591 -72.0260 0.9433 -0.6264 0.0690

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