GENERAL INFO

Title: 000090860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -812.681405131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0819 0.6030 1.4770 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0207 -103.8218 -119.0521 3.6900 4.7485 2.4156

JOB |

Energies

Energy Value Units
SCF Done: -812.681348639 Eh
Zero-point correction 0.459787 Eh
Thermal correction to Energy 0.481221 Eh
Thermal correction to Enthalpy 0.482165 Eh
Thermal correction to Gibbs Free Energy 0.408481 Eh
Sum of electronic and zero-point Energies -812.221562 Eh
Sum of electronic and thermal Energies -812.200128 Eh
Sum of electronic and thermal Enthalpies -812.199184 Eh
Sum of electronic and thermal Free Energies -812.272868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1223 -0.7185 -1.0707 1.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9424 -103.4681 -119.6674 -4.8399 -2.1130 1.2580

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