GENERAL INFO

Title: 000245526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O5
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: -953.611254761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4668 1.3052 -4.5384 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5549 -107.4459 -122.5408 -12.9333 6.8351 -3.1716

JOB |

Energies

Energy Value Units
SCF Done: -953.611246486 Eh
Zero-point correction 0.315551 Eh
Thermal correction to Energy 0.336598 Eh
Thermal correction to Enthalpy 0.337542 Eh
Thermal correction to Gibbs Free Energy 0.261365 Eh
Sum of electronic and zero-point Energies -953.295695 Eh
Sum of electronic and thermal Energies -953.274649 Eh
Sum of electronic and thermal Enthalpies -953.273704 Eh
Sum of electronic and thermal Free Energies -953.349881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2928 4.6590 -1.0363 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2876 -121.2052 -109.2310 6.4317 -10.9901 -3.1357

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