GENERAL INFO

Title: 000016221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 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: -762.962555711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0669 -0.2645 0.8029 0.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0992 -125.0177 -125.2984 1.5424 -6.9706 2.2047

JOB |

Energies

Energy Value Units
SCF Done: -762.962537141 Eh
Zero-point correction 0.536453 Eh
Thermal correction to Energy 0.562757 Eh
Thermal correction to Enthalpy 0.563702 Eh
Thermal correction to Gibbs Free Energy 0.476132 Eh
Sum of electronic and zero-point Energies -762.426084 Eh
Sum of electronic and thermal Energies -762.399780 Eh
Sum of electronic and thermal Enthalpies -762.398836 Eh
Sum of electronic and thermal Free Energies -762.486406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 -0.2891 0.7941 0.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0575 -125.1604 -125.2039 1.7541 -6.9202 2.2257

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