GENERAL INFO

Title: 000046714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -770.127739301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6975 0.9208 -0.0386 7.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
61.5512 -84.6376 -97.6431 -4.1550 -0.6195 -7.3706

JOB |

Energies

Energy Value Units
SCF Done: -770.127657474 Eh
Zero-point correction 0.380571 Eh
Thermal correction to Energy 0.397158 Eh
Thermal correction to Enthalpy 0.398102 Eh
Thermal correction to Gibbs Free Energy 0.334034 Eh
Sum of electronic and zero-point Energies -769.747086 Eh
Sum of electronic and thermal Energies -769.730500 Eh
Sum of electronic and thermal Enthalpies -769.729556 Eh
Sum of electronic and thermal Free Energies -769.793623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4876 -0.8685 -0.3357 5.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
58.4219 -82.1955 -99.9892 4.3890 3.5654 -4.0554

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