GENERAL INFO

Title: 000176287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106836
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: -847.910436473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3436 0.6892 0.4217 0.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8838 -126.5643 -117.5655 0.5490 1.4056 0.9911

JOB |

Energies

Energy Value Units
SCF Done: -847.910395021 Eh
Zero-point correction 0.404769 Eh
Thermal correction to Energy 0.425843 Eh
Thermal correction to Enthalpy 0.426787 Eh
Thermal correction to Gibbs Free Energy 0.351632 Eh
Sum of electronic and zero-point Energies -847.505626 Eh
Sum of electronic and thermal Energies -847.484552 Eh
Sum of electronic and thermal Enthalpies -847.483608 Eh
Sum of electronic and thermal Free Energies -847.558763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2409 -0.8152 -0.2224 0.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9573 -125.4944 -118.7214 -1.2264 -1.2758 3.0591

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