GENERAL INFO

Title: 000117281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -963.700821951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0789 0.8225 -6.4926 6.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3079 -125.6079 -153.5768 -29.7713 -2.8829 2.8050

JOB |

Energies

Energy Value Units
SCF Done: -963.700825545 Eh
Zero-point correction 0.470190 Eh
Thermal correction to Energy 0.496222 Eh
Thermal correction to Enthalpy 0.497166 Eh
Thermal correction to Gibbs Free Energy 0.408707 Eh
Sum of electronic and zero-point Energies -963.230636 Eh
Sum of electronic and thermal Energies -963.204603 Eh
Sum of electronic and thermal Enthalpies -963.203659 Eh
Sum of electronic and thermal Free Energies -963.292119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 6.5068 -0.7042 6.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3880 -150.3914 -134.6448 -3.5013 -25.6679 2.5288

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