GENERAL INFO

Title: 000111591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88418
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: -579.170172707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6699 -0.7171 0.3153 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8904 -83.9685 -89.4623 3.1037 0.7032 -0.7404

JOB |

Energies

Energy Value Units
SCF Done: -579.170167247 Eh
Zero-point correction 0.320918 Eh
Thermal correction to Energy 0.335596 Eh
Thermal correction to Enthalpy 0.336541 Eh
Thermal correction to Gibbs Free Energy 0.281220 Eh
Sum of electronic and zero-point Energies -578.849249 Eh
Sum of electronic and thermal Energies -578.834571 Eh
Sum of electronic and thermal Enthalpies -578.833627 Eh
Sum of electronic and thermal Free Energies -578.888948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6782 -0.6970 0.3169 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0116 -83.9411 -89.4625 3.1372 0.6364 -0.7763

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