GENERAL INFO

Title: 000245530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O4
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: -1033.13252565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5745 0.0697 1.4227 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9399 -137.0225 -123.5148 -9.2999 3.0518 -7.5517

JOB |

Energies

Energy Value Units
SCF Done: -1033.13256674 Eh
Zero-point correction 0.386194 Eh
Thermal correction to Energy 0.406557 Eh
Thermal correction to Enthalpy 0.407501 Eh
Thermal correction to Gibbs Free Energy 0.336554 Eh
Sum of electronic and zero-point Energies -1032.746373 Eh
Sum of electronic and thermal Energies -1032.726010 Eh
Sum of electronic and thermal Enthalpies -1032.725066 Eh
Sum of electronic and thermal Free Energies -1032.796013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5597 -0.0471 -1.4400 2.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2638 -135.7026 -124.5493 9.2058 2.0912 8.4393

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