GENERAL INFO

Title: 000275380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192006
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: -926.880362852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3433 1.5190 -0.6118 1.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3864 -133.9931 -133.8660 4.8406 -2.1778 2.2379

JOB |

Energies

Energy Value Units
SCF Done: -926.880351241 Eh
Zero-point correction 0.486730 Eh
Thermal correction to Energy 0.513114 Eh
Thermal correction to Enthalpy 0.514058 Eh
Thermal correction to Gibbs Free Energy 0.426280 Eh
Sum of electronic and zero-point Energies -926.393621 Eh
Sum of electronic and thermal Energies -926.367237 Eh
Sum of electronic and thermal Enthalpies -926.366293 Eh
Sum of electronic and thermal Free Energies -926.454071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3955 1.5493 -0.4929 1.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1345 -135.0807 -133.3969 4.3985 -1.9296 2.1953

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