GENERAL INFO

Title: 000089526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 O 1
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: -846.979202985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7601 -0.8646 -0.5604 2.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3001 -115.5302 -122.7868 12.4582 1.9791 -2.0446

JOB |

Energies

Energy Value Units
SCF Done: -846.979202660 Eh
Zero-point correction 0.400332 Eh
Thermal correction to Energy 0.419967 Eh
Thermal correction to Enthalpy 0.420911 Eh
Thermal correction to Gibbs Free Energy 0.351857 Eh
Sum of electronic and zero-point Energies -846.578871 Eh
Sum of electronic and thermal Energies -846.559236 Eh
Sum of electronic and thermal Enthalpies -846.558292 Eh
Sum of electronic and thermal Free Energies -846.627346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7664 -0.8270 -0.5957 2.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9088 -115.6002 -122.9062 12.3387 2.2886 -1.7503

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