GENERAL INFO

Title: 000246478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32N2O4
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: -1037.80554001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.6131 -0.0021 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0273 -138.5397 -140.5890 0.0035 9.6385 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1037.80554004 Eh
Zero-point correction 0.467244 Eh
Thermal correction to Energy 0.494449 Eh
Thermal correction to Enthalpy 0.495393 Eh
Thermal correction to Gibbs Free Energy 0.403694 Eh
Sum of electronic and zero-point Energies -1037.338296 Eh
Sum of electronic and thermal Energies -1037.311091 Eh
Sum of electronic and thermal Enthalpies -1037.310147 Eh
Sum of electronic and thermal Free Energies -1037.401846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.6131 -0.0010 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0143 -138.5984 -140.6020 0.0111 9.6246 0.0002

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