GENERAL INFO

Title: 000036533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -922.160887676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0823 -0.4141 1.5169 1.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1186 -120.8926 -129.7836 -5.2380 4.3363 -0.9666

JOB |

Energies

Energy Value Units
SCF Done: -922.160821250 Eh
Zero-point correction 0.402797 Eh
Thermal correction to Energy 0.424971 Eh
Thermal correction to Enthalpy 0.425916 Eh
Thermal correction to Gibbs Free Energy 0.349683 Eh
Sum of electronic and zero-point Energies -921.758024 Eh
Sum of electronic and thermal Energies -921.735850 Eh
Sum of electronic and thermal Enthalpies -921.734906 Eh
Sum of electronic and thermal Free Energies -921.811138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0551 0.8545 -1.3419 1.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1762 -121.5464 -129.6505 6.2636 -2.9080 1.7658

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