GENERAL INFO

Title: 000236974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O4
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: -1110.49970607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7368 0.6440 1.0306 1.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2232 -138.3720 -163.8503 8.2665 3.8007 -0.1196

JOB |

Energies

Energy Value Units
SCF Done: -1110.49966335 Eh
Zero-point correction 0.417967 Eh
Thermal correction to Energy 0.442578 Eh
Thermal correction to Enthalpy 0.443522 Eh
Thermal correction to Gibbs Free Energy 0.358892 Eh
Sum of electronic and zero-point Energies -1110.081696 Eh
Sum of electronic and thermal Energies -1110.057085 Eh
Sum of electronic and thermal Enthalpies -1110.056141 Eh
Sum of electronic and thermal Free Energies -1110.140771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7687 -1.0388 -0.5910 1.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2584 -162.4920 -139.2595 6.7624 7.0451 2.1574

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