GENERAL INFO

Title: 000134639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -617.869595111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8699 0.5540 -1.2517 3.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
7.8767 -58.3977 -79.9410 2.1779 -1.3768 -1.9234

JOB |

Energies

Energy Value Units
SCF Done: -617.869586796 Eh
Zero-point correction 0.353592 Eh
Thermal correction to Energy 0.370515 Eh
Thermal correction to Enthalpy 0.371460 Eh
Thermal correction to Gibbs Free Energy 0.308185 Eh
Sum of electronic and zero-point Energies -617.515995 Eh
Sum of electronic and thermal Energies -617.499071 Eh
Sum of electronic and thermal Enthalpies -617.498127 Eh
Sum of electronic and thermal Free Energies -617.561402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9293 -0.1463 1.3075 1.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
7.1235 -58.6443 -79.7236 2.3798 -1.2837 2.7446

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