GENERAL INFO

Title: 000253912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O2
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: -922.148972140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9457 4.8938 -4.1535 8.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7236 -140.3462 -136.1547 -13.4690 12.8999 12.9654

JOB |

Energies

Energy Value Units
SCF Done: -922.148988479 Eh
Zero-point correction 0.400890 Eh
Thermal correction to Energy 0.424172 Eh
Thermal correction to Enthalpy 0.425117 Eh
Thermal correction to Gibbs Free Energy 0.343993 Eh
Sum of electronic and zero-point Energies -921.748099 Eh
Sum of electronic and thermal Energies -921.724816 Eh
Sum of electronic and thermal Enthalpies -921.723872 Eh
Sum of electronic and thermal Free Energies -921.804996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8563 3.4655 -6.2271 8.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8652 -131.5846 -143.7172 -5.4119 13.1902 11.2234

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