GENERAL INFO

Title: 000209675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 N 2 O 1
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -890.433675139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5563 1.9921 0.7098 2.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
3.6807 -103.1040 -107.5772 14.9332 1.5442 -1.5086

JOB |

Energies

Energy Value Units
SCF Done: -890.433588355 Eh
Zero-point correction 0.521402 Eh
Thermal correction to Energy 0.544776 Eh
Thermal correction to Enthalpy 0.545720 Eh
Thermal correction to Gibbs Free Energy 0.470031 Eh
Sum of electronic and zero-point Energies -889.912186 Eh
Sum of electronic and thermal Energies -889.888813 Eh
Sum of electronic and thermal Enthalpies -889.887868 Eh
Sum of electronic and thermal Free Energies -889.963557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2954 -2.0525 -0.6190 2.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3482 -103.0642 -107.3497 -15.8904 0.8808 -1.9897

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