GENERAL INFO

Title: 000033967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -754.604693711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2079 -0.2861 -0.3938 0.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1791 -115.9882 -108.3864 -3.7712 2.9383 -0.6074

JOB |

Energies

Energy Value Units
SCF Done: -754.604744327 Eh
Zero-point correction 0.382792 Eh
Thermal correction to Energy 0.402433 Eh
Thermal correction to Enthalpy 0.403378 Eh
Thermal correction to Gibbs Free Energy 0.333655 Eh
Sum of electronic and zero-point Energies -754.221953 Eh
Sum of electronic and thermal Energies -754.202311 Eh
Sum of electronic and thermal Enthalpies -754.201367 Eh
Sum of electronic and thermal Free Energies -754.271089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1823 -0.3107 0.3877 0.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4898 -115.5206 -108.4309 3.7130 3.0649 0.4953

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