GENERAL INFO

Title: 000213180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30N2O4
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: -998.748829821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0030 -1.9724 -1.2964 3.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0058 -129.8192 -125.9672 7.4600 15.7064 -1.9628

JOB |

Energies

Energy Value Units
SCF Done: -998.748825017 Eh
Zero-point correction 0.441632 Eh
Thermal correction to Energy 0.467930 Eh
Thermal correction to Enthalpy 0.468874 Eh
Thermal correction to Gibbs Free Energy 0.382007 Eh
Sum of electronic and zero-point Energies -998.307193 Eh
Sum of electronic and thermal Energies -998.280895 Eh
Sum of electronic and thermal Enthalpies -998.279951 Eh
Sum of electronic and thermal Free Energies -998.366818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8746 -2.5149 0.0261 3.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6331 -128.9685 -125.1437 -14.2970 8.4005 -1.3270

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