GENERAL INFO

Title: 000041250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -851.511775958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0468 -1.5476 0.2788 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4568 -126.3025 -127.5326 -0.8452 0.6193 1.7517

JOB |

Energies

Energy Value Units
SCF Done: -851.511770915 Eh
Zero-point correction 0.472546 Eh
Thermal correction to Energy 0.495402 Eh
Thermal correction to Enthalpy 0.496346 Eh
Thermal correction to Gibbs Free Energy 0.419648 Eh
Sum of electronic and zero-point Energies -851.039225 Eh
Sum of electronic and thermal Energies -851.016369 Eh
Sum of electronic and thermal Enthalpies -851.015425 Eh
Sum of electronic and thermal Free Energies -851.092123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0966 -1.5678 0.0659 1.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6198 -126.7627 -127.0119 -0.5111 0.4736 1.7986

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