GENERAL INFO

Title: 000205533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36N2O2
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: -966.092561085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 0.6203 -1.3079 1.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3477 -128.3795 -142.6004 7.8763 -7.2933 -4.3872

JOB |

Energies

Energy Value Units
SCF Done: -966.092452200 Eh
Zero-point correction 0.512018 Eh
Thermal correction to Energy 0.540736 Eh
Thermal correction to Enthalpy 0.541680 Eh
Thermal correction to Gibbs Free Energy 0.447702 Eh
Sum of electronic and zero-point Energies -965.580434 Eh
Sum of electronic and thermal Energies -965.551716 Eh
Sum of electronic and thermal Enthalpies -965.550772 Eh
Sum of electronic and thermal Free Energies -965.644750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6946 1.0285 -0.7517 1.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6770 -120.6605 -141.7257 -0.3819 -4.2065 1.6608

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