GENERAL INFO

Title: 000058834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -808.691038056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9260 2.7101 0.4913 2.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1613 -121.0623 -114.2942 -10.6750 3.1485 -0.7015

JOB |

Energies

Energy Value Units
SCF Done: -808.691108139 Eh
Zero-point correction 0.375298 Eh
Thermal correction to Energy 0.395421 Eh
Thermal correction to Enthalpy 0.396365 Eh
Thermal correction to Gibbs Free Energy 0.323679 Eh
Sum of electronic and zero-point Energies -808.315811 Eh
Sum of electronic and thermal Energies -808.295687 Eh
Sum of electronic and thermal Enthalpies -808.294743 Eh
Sum of electronic and thermal Free Energies -808.367429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4955 -2.7993 -0.6000 2.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0169 -125.0538 -114.8646 9.6495 -2.8069 -0.0561

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