GENERAL INFO

Title: 000033802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -657.122535517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3281 -0.0917 -1.6368 2.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
85.9428 -75.2842 -85.2115 0.2945 2.3476 -0.2294

JOB |

Energies

Energy Value Units
SCF Done: -657.122525892 Eh
Zero-point correction 0.381824 Eh
Thermal correction to Energy 0.400066 Eh
Thermal correction to Enthalpy 0.401010 Eh
Thermal correction to Gibbs Free Energy 0.335472 Eh
Sum of electronic and zero-point Energies -656.740702 Eh
Sum of electronic and thermal Energies -656.722460 Eh
Sum of electronic and thermal Enthalpies -656.721516 Eh
Sum of electronic and thermal Free Energies -656.787054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7419 -0.0491 1.5174 2.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
85.7340 -75.2809 -85.2943 -0.1587 -0.6568 0.1214

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