GENERAL INFO

Title: 000192132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -656.452720311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6198 -1.1087 1.1193 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0002 -102.1335 -95.6855 1.1341 -4.2484 6.1345

JOB |

Energies

Energy Value Units
SCF Done: -656.452687091 Eh
Zero-point correction 0.353711 Eh
Thermal correction to Energy 0.372055 Eh
Thermal correction to Enthalpy 0.372999 Eh
Thermal correction to Gibbs Free Energy 0.304662 Eh
Sum of electronic and zero-point Energies -656.098976 Eh
Sum of electronic and thermal Energies -656.080632 Eh
Sum of electronic and thermal Enthalpies -656.079688 Eh
Sum of electronic and thermal Free Energies -656.148025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6073 1.2905 0.9119 1.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4522 -104.2476 -93.5789 1.5511 3.7829 -4.6160

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