GENERAL INFO

Title: 000234346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34N2O2
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: -926.922604661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0012 2.6325 -0.6781 2.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2592 -128.5834 -140.2871 -1.6381 -7.7579 -6.0987

JOB |

Energies

Energy Value Units
SCF Done: -926.922514344 Eh
Zero-point correction 0.488964 Eh
Thermal correction to Energy 0.515613 Eh
Thermal correction to Enthalpy 0.516557 Eh
Thermal correction to Gibbs Free Energy 0.434082 Eh
Sum of electronic and zero-point Energies -926.433550 Eh
Sum of electronic and thermal Energies -926.406902 Eh
Sum of electronic and thermal Enthalpies -926.405958 Eh
Sum of electronic and thermal Free Energies -926.488433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4003 2.4657 -0.5939 2.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1741 -128.7353 -140.0993 -1.1163 -7.2088 -6.9995

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