GENERAL INFO

Title: 000044428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 1
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: -499.709073071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6049 3.7859 0.9743 3.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8261 -71.3356 -69.9959 -8.2316 -0.4497 0.6538

JOB |

Energies

Energy Value Units
SCF Done: -499.709040411 Eh
Zero-point correction 0.256090 Eh
Thermal correction to Energy 0.270300 Eh
Thermal correction to Enthalpy 0.271244 Eh
Thermal correction to Gibbs Free Energy 0.213908 Eh
Sum of electronic and zero-point Energies -499.452950 Eh
Sum of electronic and thermal Energies -499.438741 Eh
Sum of electronic and thermal Enthalpies -499.437797 Eh
Sum of electronic and thermal Free Energies -499.495132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0812 -3.9149 0.5605 3.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4578 -68.0857 -70.2394 -9.7648 -0.9354 0.5179

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