GENERAL INFO

Title: 000203080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -812.903065824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8312 3.5161 0.8018 13.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.5175 -93.4774 -102.0493 -6.3578 -1.4312 0.8936

JOB |

Energies

Energy Value Units
SCF Done: -812.903185396 Eh
Zero-point correction 0.478461 Eh
Thermal correction to Energy 0.497588 Eh
Thermal correction to Enthalpy 0.498532 Eh
Thermal correction to Gibbs Free Energy 0.431458 Eh
Sum of electronic and zero-point Energies -812.424725 Eh
Sum of electronic and thermal Energies -812.405597 Eh
Sum of electronic and thermal Enthalpies -812.404653 Eh
Sum of electronic and thermal Free Energies -812.471727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7118 3.5234 -0.0831 12.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7610 -94.1073 -102.0937 4.6160 -1.0288 0.5923

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