GENERAL INFO

Title: 000179049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110369
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: -525.458321242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5864 -1.9001 0.0612 4.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0498 -68.3985 -73.3443 4.1297 -0.5267 -0.3614

JOB |

Energies

Energy Value Units
SCF Done: -525.458333656 Eh
Zero-point correction 0.342587 Eh
Thermal correction to Energy 0.356261 Eh
Thermal correction to Enthalpy 0.357205 Eh
Thermal correction to Gibbs Free Energy 0.305180 Eh
Sum of electronic and zero-point Energies -525.115747 Eh
Sum of electronic and thermal Energies -525.102073 Eh
Sum of electronic and thermal Enthalpies -525.101129 Eh
Sum of electronic and thermal Free Energies -525.153154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5516 -1.8429 0.0544 4.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1399 -68.4103 -73.3535 -4.0982 -0.3726 0.2611

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