GENERAL INFO

Title: 000042898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -809.889808133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7385 -0.2714 0.7715 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6324 -114.3981 -123.3084 -3.0743 -0.8765 -2.5166

JOB |

Energies

Energy Value Units
SCF Done: -809.889713836 Eh
Zero-point correction 0.400917 Eh
Thermal correction to Energy 0.420098 Eh
Thermal correction to Enthalpy 0.421042 Eh
Thermal correction to Gibbs Free Energy 0.354669 Eh
Sum of electronic and zero-point Energies -809.488797 Eh
Sum of electronic and thermal Energies -809.469616 Eh
Sum of electronic and thermal Enthalpies -809.468672 Eh
Sum of electronic and thermal Free Energies -809.535045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7310 -0.1509 0.8304 2.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9700 -114.8421 -122.7675 -3.1235 -0.4421 -3.2493

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