GENERAL INFO

Title: 000089427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58093
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -847.417490039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.5270 -1.4582 0.9783 23.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
193.7675 -113.8319 -95.5742 -11.6502 7.4194 4.7862

JOB |

Energies

Energy Value Units
SCF Done: -847.417476718 Eh
Zero-point correction 0.410660 Eh
Thermal correction to Energy 0.431780 Eh
Thermal correction to Enthalpy 0.432724 Eh
Thermal correction to Gibbs Free Energy 0.357853 Eh
Sum of electronic and zero-point Energies -847.006816 Eh
Sum of electronic and thermal Energies -846.985697 Eh
Sum of electronic and thermal Enthalpies -846.984753 Eh
Sum of electronic and thermal Free Energies -847.059624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3527 0.7687 0.7454 20.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
179.5224 -95.9520 -113.9122 4.5252 5.8292 -5.4509

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