GENERAL INFO

Title: 000251995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O2
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: -535.623298610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4647 0.1082 3.7993 4.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7883 -76.5702 -65.6818 6.4832 2.7461 1.4084

JOB |

Energies

Energy Value Units
SCF Done: -535.623291731 Eh
Zero-point correction 0.233458 Eh
Thermal correction to Energy 0.247420 Eh
Thermal correction to Enthalpy 0.248364 Eh
Thermal correction to Gibbs Free Energy 0.190638 Eh
Sum of electronic and zero-point Energies -535.389834 Eh
Sum of electronic and thermal Energies -535.375872 Eh
Sum of electronic and thermal Enthalpies -535.374928 Eh
Sum of electronic and thermal Free Energies -535.432654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5331 -0.3578 3.7385 4.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4128 -76.8590 -65.7250 6.0277 -2.4959 -2.2136

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