GENERAL INFO

Title: 000026893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18867
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: -811.054193883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8360 1.5785 -3.1898 4.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5601 -122.4703 -125.5489 2.4085 -9.0073 5.5778

JOB |

Energies

Energy Value Units
SCF Done: -811.054199191 Eh
Zero-point correction 0.417379 Eh
Thermal correction to Energy 0.440738 Eh
Thermal correction to Enthalpy 0.441683 Eh
Thermal correction to Gibbs Free Energy 0.363780 Eh
Sum of electronic and zero-point Energies -810.636821 Eh
Sum of electronic and thermal Energies -810.613461 Eh
Sum of electronic and thermal Enthalpies -810.612517 Eh
Sum of electronic and thermal Free Energies -810.690419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7347 1.6402 -3.2459 4.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1119 -122.7113 -126.3943 2.4920 -8.9864 6.2332

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