GENERAL INFO

Title: 000003696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1784
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: -846.734695919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6523 -0.2162 0.8565 1.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6107 -121.1283 -124.3727 -4.0486 -5.3115 2.4870

JOB |

Energies

Energy Value Units
SCF Done: -846.734693693 Eh
Zero-point correction 0.385010 Eh
Thermal correction to Energy 0.404501 Eh
Thermal correction to Enthalpy 0.405445 Eh
Thermal correction to Gibbs Free Energy 0.336040 Eh
Sum of electronic and zero-point Energies -846.349684 Eh
Sum of electronic and thermal Energies -846.330193 Eh
Sum of electronic and thermal Enthalpies -846.329249 Eh
Sum of electronic and thermal Free Energies -846.398653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6787 -0.0307 0.8322 1.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4990 -121.9147 -124.3036 -3.4550 -5.8512 1.9475

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