GENERAL INFO

Title: 000294905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185883
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: -802.492786251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1539 -1.4020 -3.1325 3.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1028 -96.0517 -102.8430 13.8880 2.7745 1.9684

JOB |

Energies

Energy Value Units
SCF Done: -802.492834808 Eh
Zero-point correction 0.301524 Eh
Thermal correction to Energy 0.321071 Eh
Thermal correction to Enthalpy 0.322016 Eh
Thermal correction to Gibbs Free Energy 0.251487 Eh
Sum of electronic and zero-point Energies -802.191311 Eh
Sum of electronic and thermal Energies -802.171763 Eh
Sum of electronic and thermal Enthalpies -802.170819 Eh
Sum of electronic and thermal Free Energies -802.241347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1416 -1.7272 -2.9703 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9653 -95.9614 -103.1052 14.1194 1.5524 1.3076

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