GENERAL INFO

Title: 000103365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1
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: -679.694901793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6323 -0.6076 3.8600 4.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8632 -105.3710 -113.2262 3.1069 -18.6597 1.4968

JOB |

Energies

Energy Value Units
SCF Done: -679.695100676 Eh
Zero-point correction 0.396459 Eh
Thermal correction to Energy 0.414497 Eh
Thermal correction to Enthalpy 0.415441 Eh
Thermal correction to Gibbs Free Energy 0.349139 Eh
Sum of electronic and zero-point Energies -679.298641 Eh
Sum of electronic and thermal Energies -679.280604 Eh
Sum of electronic and thermal Enthalpies -679.279659 Eh
Sum of electronic and thermal Free Energies -679.345962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5493 0.3175 -3.9285 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6031 -105.2171 -114.3836 -1.7980 19.6677 1.0995

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