GENERAL INFO

Title: 000057600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 N 2 O 4
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: -1114.71716352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -3.1951 -0.0033 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
340.2993 -113.4629 -133.8669 0.0631 -31.7556 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1114.71711095 Eh
Zero-point correction 0.510180 Eh
Thermal correction to Energy 0.537647 Eh
Thermal correction to Enthalpy 0.538591 Eh
Thermal correction to Gibbs Free Energy 0.450625 Eh
Sum of electronic and zero-point Energies -1114.206930 Eh
Sum of electronic and thermal Energies -1114.179464 Eh
Sum of electronic and thermal Enthalpies -1114.178520 Eh
Sum of electronic and thermal Free Energies -1114.266486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -2.3706 -0.0058 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
341.7974 -113.9409 -135.3667 -0.0130 -17.1812 -0.0043

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