GENERAL INFO

Title: 000059436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3
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: -827.120860744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2061 -0.1285 0.1167 4.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2361 -116.8527 -123.9106 1.3008 -1.2698 3.3370

JOB |

Energies

Energy Value Units
SCF Done: -827.120826521 Eh
Zero-point correction 0.409028 Eh
Thermal correction to Energy 0.430667 Eh
Thermal correction to Enthalpy 0.431612 Eh
Thermal correction to Gibbs Free Energy 0.358137 Eh
Sum of electronic and zero-point Energies -826.711798 Eh
Sum of electronic and thermal Energies -826.690159 Eh
Sum of electronic and thermal Enthalpies -826.689215 Eh
Sum of electronic and thermal Free Energies -826.762690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1997 -0.2149 0.2120 4.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6824 -115.4540 -125.3176 0.1890 2.0368 0.1222

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