GENERAL INFO

Title: 000230042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141138
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: -801.255936164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0312 -4.4755 0.2462 4.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9027 -90.7948 -96.1183 0.3112 5.4087 -0.2203

JOB |

Energies

Energy Value Units
SCF Done: -801.255955311 Eh
Zero-point correction 0.278505 Eh
Thermal correction to Energy 0.298226 Eh
Thermal correction to Enthalpy 0.299171 Eh
Thermal correction to Gibbs Free Energy 0.226114 Eh
Sum of electronic and zero-point Energies -800.977450 Eh
Sum of electronic and thermal Energies -800.957729 Eh
Sum of electronic and thermal Enthalpies -800.956785 Eh
Sum of electronic and thermal Free Energies -801.029842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 4.4829 0.0262 4.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2883 -91.3428 -94.7402 0.0928 -6.7618 -0.0396

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