GENERAL INFO

Title: 000163970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100762
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: -422.367570755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3081 0.5286 -1.2858 1.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0411 -52.8358 -58.7906 -2.1075 -0.4834 -1.7606

JOB |

Energies

Energy Value Units
SCF Done: -422.367557869 Eh
Zero-point correction 0.222696 Eh
Thermal correction to Energy 0.234930 Eh
Thermal correction to Enthalpy 0.235874 Eh
Thermal correction to Gibbs Free Energy 0.185505 Eh
Sum of electronic and zero-point Energies -422.144862 Eh
Sum of electronic and thermal Energies -422.132628 Eh
Sum of electronic and thermal Enthalpies -422.131684 Eh
Sum of electronic and thermal Free Energies -422.182053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2459 -0.5557 -1.2880 1.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5816 -53.2394 -58.8435 -1.5682 0.2718 1.8840

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