GENERAL INFO

Title: 000203144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1110.53395592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2939 0.1289 0.4923 1.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4792 -140.7476 -147.1823 18.4544 -12.3046 -0.1517

JOB |

Energies

Energy Value Units
SCF Done: -1110.53399521 Eh
Zero-point correction 0.418477 Eh
Thermal correction to Energy 0.442810 Eh
Thermal correction to Enthalpy 0.443754 Eh
Thermal correction to Gibbs Free Energy 0.360867 Eh
Sum of electronic and zero-point Energies -1110.115518 Eh
Sum of electronic and thermal Energies -1110.091186 Eh
Sum of electronic and thermal Enthalpies -1110.090241 Eh
Sum of electronic and thermal Free Energies -1110.173129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2890 -0.2983 -0.4261 1.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2992 -145.1966 -144.0671 -21.1337 4.3996 -2.8586

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