GENERAL INFO

Title: 000155611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -847.992647634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -0.5713 -2.1826 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3980 -116.7289 -128.7853 0.1660 0.0166 -4.3905

JOB |

Energies

Energy Value Units
SCF Done: -847.992638254 Eh
Zero-point correction 0.403463 Eh
Thermal correction to Energy 0.425736 Eh
Thermal correction to Enthalpy 0.426680 Eh
Thermal correction to Gibbs Free Energy 0.353034 Eh
Sum of electronic and zero-point Energies -847.589175 Eh
Sum of electronic and thermal Energies -847.566902 Eh
Sum of electronic and thermal Enthalpies -847.565958 Eh
Sum of electronic and thermal Free Energies -847.639604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.5998 -2.1750 2.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3968 -116.9121 -128.9353 0.0597 -0.0096 4.7005

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