GENERAL INFO

Title: 000117652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 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: -760.538933745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1954 0.2989 0.9964 1.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2549 -118.8672 -118.7607 1.5263 11.1599 -0.1293

JOB |

Energies

Energy Value Units
SCF Done: -760.538731491 Eh
Zero-point correction 0.490326 Eh
Thermal correction to Energy 0.514825 Eh
Thermal correction to Enthalpy 0.515769 Eh
Thermal correction to Gibbs Free Energy 0.432608 Eh
Sum of electronic and zero-point Energies -760.048405 Eh
Sum of electronic and thermal Energies -760.023907 Eh
Sum of electronic and thermal Enthalpies -760.022963 Eh
Sum of electronic and thermal Free Energies -760.106124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2046 0.1782 -1.0232 1.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6864 -118.8682 -119.2408 0.6474 11.1602 -1.7255

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