GENERAL INFO

Title: 000064334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40102
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: -851.525233964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2845 -0.0273 -0.0258 0.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1978 -126.9691 -131.6998 0.1227 -1.8743 0.1941

JOB |

Energies

Energy Value Units
SCF Done: -851.525265329 Eh
Zero-point correction 0.481395 Eh
Thermal correction to Energy 0.498998 Eh
Thermal correction to Enthalpy 0.499942 Eh
Thermal correction to Gibbs Free Energy 0.436210 Eh
Sum of electronic and zero-point Energies -851.043871 Eh
Sum of electronic and thermal Energies -851.026268 Eh
Sum of electronic and thermal Enthalpies -851.025324 Eh
Sum of electronic and thermal Free Energies -851.089056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2840 0.0287 -0.0281 0.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1223 -126.9605 -131.7525 0.0394 1.8037 0.0271

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