GENERAL INFO

Title: 000058238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -695.716316795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1475 -1.1074 0.6806 2.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9118 -102.1061 -106.9157 -0.2469 3.9810 -2.4931

JOB |

Energies

Energy Value Units
SCF Done: -695.716277772 Eh
Zero-point correction 0.379400 Eh
Thermal correction to Energy 0.400103 Eh
Thermal correction to Enthalpy 0.401047 Eh
Thermal correction to Gibbs Free Energy 0.327328 Eh
Sum of electronic and zero-point Energies -695.336878 Eh
Sum of electronic and thermal Energies -695.316175 Eh
Sum of electronic and thermal Enthalpies -695.315231 Eh
Sum of electronic and thermal Free Energies -695.388950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1583 -1.1478 -0.5717 2.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4683 -101.9011 -107.3584 0.2884 3.5765 2.3370

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