GENERAL INFO

Title: 000235140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O4
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: -802.501858531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 0.8201 0.0017 0.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4398 -75.8618 -103.0362 -0.0054 -11.0254 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -802.501852161 Eh
Zero-point correction 0.303810 Eh
Thermal correction to Energy 0.322223 Eh
Thermal correction to Enthalpy 0.323167 Eh
Thermal correction to Gibbs Free Energy 0.254616 Eh
Sum of electronic and zero-point Energies -802.198042 Eh
Sum of electronic and thermal Energies -802.179629 Eh
Sum of electronic and thermal Enthalpies -802.178685 Eh
Sum of electronic and thermal Free Energies -802.247237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -0.8201 -0.0023 0.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6723 -75.7886 -102.8030 0.1211 11.0292 -0.0253

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