GENERAL INFO

Title: 000220590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2
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: -769.490593876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0012 1.8348 1.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3639 -111.8768 -106.7434 -5.4845 -0.0036 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -769.490604885 Eh
Zero-point correction 0.347262 Eh
Thermal correction to Energy 0.366845 Eh
Thermal correction to Enthalpy 0.367789 Eh
Thermal correction to Gibbs Free Energy 0.300625 Eh
Sum of electronic and zero-point Energies -769.143342 Eh
Sum of electronic and thermal Energies -769.123760 Eh
Sum of electronic and thermal Enthalpies -769.122816 Eh
Sum of electronic and thermal Free Energies -769.189980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.8351 -0.0001 1.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8455 -106.8463 -112.3924 -0.0023 -3.9519 0.0003

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