GENERAL INFO

Title: 000029855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22169
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: -847.982020307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1470 0.9895 1.5793 1.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0025 -124.5577 -123.6321 -6.9412 -2.0143 0.2295

JOB |

Energies

Energy Value Units
SCF Done: -847.982010770 Eh
Zero-point correction 0.404294 Eh
Thermal correction to Energy 0.426829 Eh
Thermal correction to Enthalpy 0.427774 Eh
Thermal correction to Gibbs Free Energy 0.352166 Eh
Sum of electronic and zero-point Energies -847.577717 Eh
Sum of electronic and thermal Energies -847.555181 Eh
Sum of electronic and thermal Enthalpies -847.554237 Eh
Sum of electronic and thermal Free Energies -847.629845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0774 1.6153 0.9375 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9294 -126.0077 -123.6180 -3.1614 -2.9773 1.1346

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