GENERAL INFO

Title: 000211002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O
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: -498.500266467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2346 2.2869 -2.4745 3.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1879 -67.5179 -75.6159 2.0905 -2.8139 5.3911

JOB |

Energies

Energy Value Units
SCF Done: -498.500275486 Eh
Zero-point correction 0.236047 Eh
Thermal correction to Energy 0.248392 Eh
Thermal correction to Enthalpy 0.249337 Eh
Thermal correction to Gibbs Free Energy 0.196455 Eh
Sum of electronic and zero-point Energies -498.264229 Eh
Sum of electronic and thermal Energies -498.251883 Eh
Sum of electronic and thermal Enthalpies -498.250939 Eh
Sum of electronic and thermal Free Energies -498.303820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6354 3.2792 0.4970 3.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3241 -74.0151 -66.6467 -5.1625 -2.0313 -3.4297

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