GENERAL INFO

Title: 000247143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O4
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: -1030.78604576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 3.5965 -0.0014 3.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3250 -118.2301 -134.9472 0.0151 -12.4161 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -1030.78604330 Eh
Zero-point correction 0.342855 Eh
Thermal correction to Energy 0.362551 Eh
Thermal correction to Enthalpy 0.363496 Eh
Thermal correction to Gibbs Free Energy 0.293570 Eh
Sum of electronic and zero-point Energies -1030.443188 Eh
Sum of electronic and thermal Energies -1030.423492 Eh
Sum of electronic and thermal Enthalpies -1030.422548 Eh
Sum of electronic and thermal Free Energies -1030.492474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 3.5966 -0.0031 3.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9015 -117.3327 -135.3705 -0.0042 -12.3297 -0.0090

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