GENERAL INFO

Title: 000049526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -923.348463779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2440 -1.0179 -1.5230 1.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1032 -131.8771 -123.3966 -1.9846 8.0235 0.3485

JOB |

Energies

Energy Value Units
SCF Done: -923.348471686 Eh
Zero-point correction 0.424233 Eh
Thermal correction to Energy 0.448127 Eh
Thermal correction to Enthalpy 0.449071 Eh
Thermal correction to Gibbs Free Energy 0.365938 Eh
Sum of electronic and zero-point Energies -922.924238 Eh
Sum of electronic and thermal Energies -922.900345 Eh
Sum of electronic and thermal Enthalpies -922.899401 Eh
Sum of electronic and thermal Free Energies -922.982534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2170 0.3768 -1.7959 1.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5585 -130.5380 -124.5179 -5.1434 -7.2008 2.9719

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