GENERAL INFO

Title: 000262674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.220660777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5823 0.5774 0.0676 4.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3628 -80.9933 -76.7743 4.2373 3.0552 -2.1024

JOB |

Energies

Energy Value Units
SCF Done: -578.220660675 Eh
Zero-point correction 0.312606 Eh
Thermal correction to Energy 0.329085 Eh
Thermal correction to Enthalpy 0.330030 Eh
Thermal correction to Gibbs Free Energy 0.267000 Eh
Sum of electronic and zero-point Energies -577.908055 Eh
Sum of electronic and thermal Energies -577.891575 Eh
Sum of electronic and thermal Enthalpies -577.890631 Eh
Sum of electronic and thermal Free Energies -577.953661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6202 3.7525 0.6230 4.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2084 -98.6411 -76.7692 -11.5263 -2.2982 -0.3256

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