GENERAL INFO

Title: 000188295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -422.316067305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2304 0.0616 0.7629 0.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3034 -55.7388 -60.4399 0.6782 -0.2820 -2.3201

JOB |

Energies

Energy Value Units
SCF Done: -422.316026525 Eh
Zero-point correction 0.221456 Eh
Thermal correction to Energy 0.233895 Eh
Thermal correction to Enthalpy 0.234839 Eh
Thermal correction to Gibbs Free Energy 0.182205 Eh
Sum of electronic and zero-point Energies -422.094571 Eh
Sum of electronic and thermal Energies -422.082132 Eh
Sum of electronic and thermal Enthalpies -422.081188 Eh
Sum of electronic and thermal Free Energies -422.133821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2201 0.0277 0.7677 0.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2586 -55.6358 -60.6591 0.3846 -0.1622 -2.1426

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