GENERAL INFO

Title: 000207718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -849.174948736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1566 0.0932 -1.4214 3.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0636 -121.8885 -129.9200 1.2926 -5.0061 0.1900

JOB |

Energies

Energy Value Units
SCF Done: -849.174957788 Eh
Zero-point correction 0.431270 Eh
Thermal correction to Energy 0.451800 Eh
Thermal correction to Enthalpy 0.452744 Eh
Thermal correction to Gibbs Free Energy 0.381747 Eh
Sum of electronic and zero-point Energies -848.743688 Eh
Sum of electronic and thermal Energies -848.723158 Eh
Sum of electronic and thermal Enthalpies -848.722214 Eh
Sum of electronic and thermal Free Energies -848.793211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1677 -0.0802 1.3972 3.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2583 -121.8815 -130.0807 -1.0150 4.7041 0.0980

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