GENERAL INFO

Title: 000257058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162102
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: -1111.71962324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5930 1.3330 3.0968 4.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1667 -142.4159 -144.9962 1.6784 -7.6263 -2.9215

JOB |

Energies

Energy Value Units
SCF Done: -1111.71950084 Eh
Zero-point correction 0.438388 Eh
Thermal correction to Energy 0.465161 Eh
Thermal correction to Enthalpy 0.466105 Eh
Thermal correction to Gibbs Free Energy 0.377953 Eh
Sum of electronic and zero-point Energies -1111.281113 Eh
Sum of electronic and thermal Energies -1111.254340 Eh
Sum of electronic and thermal Enthalpies -1111.253395 Eh
Sum of electronic and thermal Free Energies -1111.341548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7775 2.6270 1.8642 4.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1164 -145.6044 -141.3807 -3.0787 -7.6368 -2.1701

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