GENERAL INFO

Title: 000060384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 O 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: -998.220795173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 -2.9951 -1.5686 3.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7941 -133.0708 -143.7799 -0.9293 0.8758 6.5438

JOB |

Energies

Energy Value Units
SCF Done: -998.220787963 Eh
Zero-point correction 0.412917 Eh
Thermal correction to Energy 0.437700 Eh
Thermal correction to Enthalpy 0.438644 Eh
Thermal correction to Gibbs Free Energy 0.354923 Eh
Sum of electronic and zero-point Energies -997.807871 Eh
Sum of electronic and thermal Energies -997.783088 Eh
Sum of electronic and thermal Enthalpies -997.782144 Eh
Sum of electronic and thermal Free Energies -997.865865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.3812 -0.0102 3.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7717 -130.2740 -146.8765 -0.0001 -0.2512 0.5496

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