GENERAL INFO

Title: 000299169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188310
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: -922.138592401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0167 2.8661 -2.8084 5.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1490 -124.9779 -129.9045 -5.5012 9.7402 -1.9845

JOB |

Energies

Energy Value Units
SCF Done: -922.138472770 Eh
Zero-point correction 0.403526 Eh
Thermal correction to Energy 0.425377 Eh
Thermal correction to Enthalpy 0.426321 Eh
Thermal correction to Gibbs Free Energy 0.351279 Eh
Sum of electronic and zero-point Energies -921.734946 Eh
Sum of electronic and thermal Energies -921.713096 Eh
Sum of electronic and thermal Enthalpies -921.712152 Eh
Sum of electronic and thermal Free Energies -921.787194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3158 2.8993 -2.4082 5.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7668 -125.5594 -131.1147 -4.0460 7.9475 -0.4234

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