GENERAL INFO

Title: 000213080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125026
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: -802.506619038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4986 2.7781 1.2672 3.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1131 -89.8703 -98.4503 -8.1219 12.9545 6.8760

JOB |

Energies

Energy Value Units
SCF Done: -802.506530090 Eh
Zero-point correction 0.303881 Eh
Thermal correction to Energy 0.323227 Eh
Thermal correction to Enthalpy 0.324171 Eh
Thermal correction to Gibbs Free Energy 0.253327 Eh
Sum of electronic and zero-point Energies -802.202649 Eh
Sum of electronic and thermal Energies -802.183303 Eh
Sum of electronic and thermal Enthalpies -802.182359 Eh
Sum of electronic and thermal Free Energies -802.253203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 -2.7864 0.7915 3.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9740 -89.5706 -96.0513 -7.1984 -14.6535 -6.7352

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