GENERAL INFO

Title: 000240114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O4
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: -801.278288726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 -3.2829 0.3004 3.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8580 -95.8900 -94.7564 -4.8592 7.7193 0.5263

JOB |

Energies

Energy Value Units
SCF Done: -801.278284533 Eh
Zero-point correction 0.280428 Eh
Thermal correction to Energy 0.298281 Eh
Thermal correction to Enthalpy 0.299225 Eh
Thermal correction to Gibbs Free Energy 0.235767 Eh
Sum of electronic and zero-point Energies -800.997857 Eh
Sum of electronic and thermal Energies -800.980004 Eh
Sum of electronic and thermal Enthalpies -800.979060 Eh
Sum of electronic and thermal Free Energies -801.042517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 3.2964 -0.0631 3.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4723 -95.6630 -95.3491 -5.4883 -7.6492 -0.4175

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