GENERAL INFO

Title: 000233947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138364
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: -652.169380072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2694 -0.4476 3.6499 4.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0899 -87.9197 -92.5321 2.7255 4.2577 0.4023

JOB |

Energies

Energy Value Units
SCF Done: -652.169381269 Eh
Zero-point correction 0.298120 Eh
Thermal correction to Energy 0.313296 Eh
Thermal correction to Enthalpy 0.314240 Eh
Thermal correction to Gibbs Free Energy 0.254999 Eh
Sum of electronic and zero-point Energies -651.871261 Eh
Sum of electronic and thermal Energies -651.856085 Eh
Sum of electronic and thermal Enthalpies -651.855141 Eh
Sum of electronic and thermal Free Energies -651.914382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1070 -3.0316 2.2453 4.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2237 -92.2034 -87.4366 4.4377 -1.5969 -0.0324

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