GENERAL INFO

Title: 000213998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128192
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: -953.723649370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0333 -0.1199 0.7204 2.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6602 -121.1759 -107.8007 -5.5311 -0.0178 -8.5068

JOB |

Energies

Energy Value Units
SCF Done: -953.723564164 Eh
Zero-point correction 0.317834 Eh
Thermal correction to Energy 0.339115 Eh
Thermal correction to Enthalpy 0.340059 Eh
Thermal correction to Gibbs Free Energy 0.266849 Eh
Sum of electronic and zero-point Energies -953.405730 Eh
Sum of electronic and thermal Energies -953.384450 Eh
Sum of electronic and thermal Enthalpies -953.383505 Eh
Sum of electronic and thermal Free Energies -953.456716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8023 0.9503 -0.7166 2.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4412 -124.6938 -109.3529 2.0614 4.4964 8.2996

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