GENERAL INFO

Title: 000052041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 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: -816.478580973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7047 1.9261 -0.6816 2.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
68.8478 -100.6426 -99.3262 -7.0761 6.4018 0.4414

JOB |

Energies

Energy Value Units
SCF Done: -816.478544950 Eh
Zero-point correction 0.536233 Eh
Thermal correction to Energy 0.562523 Eh
Thermal correction to Enthalpy 0.563467 Eh
Thermal correction to Gibbs Free Energy 0.477450 Eh
Sum of electronic and zero-point Energies -815.942312 Eh
Sum of electronic and thermal Energies -815.916022 Eh
Sum of electronic and thermal Enthalpies -815.915078 Eh
Sum of electronic and thermal Free Energies -816.001095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 0.3392 0.2933 0.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
69.3305 -100.0709 -100.8273 1.4855 1.8712 1.1742

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