GENERAL INFO

Title: 000280045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174951
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: -652.207082316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 3.9604 -0.0034 3.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1364 -89.7306 -82.6670 -0.0131 -9.1691 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -652.207075989 Eh
Zero-point correction 0.295182 Eh
Thermal correction to Energy 0.312575 Eh
Thermal correction to Enthalpy 0.313519 Eh
Thermal correction to Gibbs Free Energy 0.246153 Eh
Sum of electronic and zero-point Energies -651.911894 Eh
Sum of electronic and thermal Energies -651.894501 Eh
Sum of electronic and thermal Enthalpies -651.893557 Eh
Sum of electronic and thermal Free Energies -651.960923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.9603 0.0004 3.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4479 -90.1477 -83.3566 -0.0025 -9.7092 -0.0011

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