GENERAL INFO

Title: 000117172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -525.072246404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9837 -3.8392 0.9169 4.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3486 -91.2762 -82.1346 -19.0766 4.0711 0.5656

JOB |

Energies

Energy Value Units
SCF Done: -525.072246898 Eh
Zero-point correction 0.323626 Eh
Thermal correction to Energy 0.340794 Eh
Thermal correction to Enthalpy 0.341738 Eh
Thermal correction to Gibbs Free Energy 0.276460 Eh
Sum of electronic and zero-point Energies -524.748621 Eh
Sum of electronic and thermal Energies -524.731453 Eh
Sum of electronic and thermal Enthalpies -524.730509 Eh
Sum of electronic and thermal Free Energies -524.795787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9269 -3.8131 1.0719 4.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1262 -92.2458 -82.1952 -19.6333 5.0246 1.0714

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