GENERAL INFO

Title: 000231957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O4
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: -1111.62712351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9019 -2.0453 -0.7099 2.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9506 -152.8357 -141.5778 4.0872 -1.8081 -4.3904

JOB |

Energies

Energy Value Units
SCF Done: -1111.62701335 Eh
Zero-point correction 0.441708 Eh
Thermal correction to Energy 0.464192 Eh
Thermal correction to Enthalpy 0.465137 Eh
Thermal correction to Gibbs Free Energy 0.389743 Eh
Sum of electronic and zero-point Energies -1111.185305 Eh
Sum of electronic and thermal Energies -1111.162821 Eh
Sum of electronic and thermal Enthalpies -1111.161877 Eh
Sum of electronic and thermal Free Energies -1111.237270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8339 2.0596 -0.8338 2.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5305 -152.2125 -142.3075 3.7402 1.8015 4.8689

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