GENERAL INFO

Title: 000140411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -579.170603212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7028 0.9278 -0.0009 2.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1918 -87.2264 -89.7664 -5.4519 0.0052 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -579.170603060 Eh
Zero-point correction 0.317528 Eh
Thermal correction to Energy 0.333573 Eh
Thermal correction to Enthalpy 0.334517 Eh
Thermal correction to Gibbs Free Energy 0.276059 Eh
Sum of electronic and zero-point Energies -578.853075 Eh
Sum of electronic and thermal Energies -578.837030 Eh
Sum of electronic and thermal Enthalpies -578.836086 Eh
Sum of electronic and thermal Free Energies -578.894544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6950 0.9505 -0.0001 2.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1926 -87.4305 -89.7664 -5.5846 -0.0033 -0.0013

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