GENERAL INFO

Title: 000280982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O2
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: -652.179444805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0552 0.0457 -0.0189 0.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5094 -94.4721 -87.7874 -8.3609 -9.4741 -4.9260

JOB |

Energies

Energy Value Units
SCF Done: -652.179417896 Eh
Zero-point correction 0.293210 Eh
Thermal correction to Energy 0.310483 Eh
Thermal correction to Enthalpy 0.311427 Eh
Thermal correction to Gibbs Free Energy 0.246062 Eh
Sum of electronic and zero-point Energies -651.886208 Eh
Sum of electronic and thermal Energies -651.868935 Eh
Sum of electronic and thermal Enthalpies -651.867991 Eh
Sum of electronic and thermal Free Energies -651.933356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0537 0.0267 -0.0433 0.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1749 -96.6149 -84.9746 -12.4038 -3.5551 1.8574

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