GENERAL INFO

Title: 000026892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -811.054324974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8382 1.1253 -3.3268 4.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2572 -121.8237 -126.4246 0.7798 -9.3818 4.2382

JOB |

Energies

Energy Value Units
SCF Done: -811.054321500 Eh
Zero-point correction 0.417620 Eh
Thermal correction to Energy 0.441051 Eh
Thermal correction to Enthalpy 0.441995 Eh
Thermal correction to Gibbs Free Energy 0.363112 Eh
Sum of electronic and zero-point Energies -810.636702 Eh
Sum of electronic and thermal Energies -810.613270 Eh
Sum of electronic and thermal Enthalpies -810.612326 Eh
Sum of electronic and thermal Free Energies -810.691209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8005 1.1373 -3.3546 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1183 -122.0097 -126.9960 0.9825 -9.5448 4.6120

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