GENERAL INFO

Title: 000015023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -846.720055105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2566 2.2269 1.3722 3.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6585 -131.7830 -121.0932 4.2754 5.9958 -5.1697

JOB |

Energies

Energy Value Units
SCF Done: -846.719976019 Eh
Zero-point correction 0.381064 Eh
Thermal correction to Energy 0.402489 Eh
Thermal correction to Enthalpy 0.403433 Eh
Thermal correction to Gibbs Free Energy 0.330348 Eh
Sum of electronic and zero-point Energies -846.338912 Eh
Sum of electronic and thermal Energies -846.317487 Eh
Sum of electronic and thermal Enthalpies -846.316543 Eh
Sum of electronic and thermal Free Energies -846.389628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1962 -2.0127 -1.7498 3.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2293 -130.4074 -123.4030 -2.9987 -6.4979 -6.4476

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