GENERAL INFO

Title: 000070908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46674
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: -422.347784117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4642 -0.1420 0.4586 0.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9736 -56.6272 -56.2546 0.6225 -0.2244 2.4288

JOB |

Energies

Energy Value Units
SCF Done: -422.347748864 Eh
Zero-point correction 0.220224 Eh
Thermal correction to Energy 0.232770 Eh
Thermal correction to Enthalpy 0.233714 Eh
Thermal correction to Gibbs Free Energy 0.182261 Eh
Sum of electronic and zero-point Energies -422.127525 Eh
Sum of electronic and thermal Energies -422.114979 Eh
Sum of electronic and thermal Enthalpies -422.114035 Eh
Sum of electronic and thermal Free Energies -422.165488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4754 -0.0649 -0.4646 0.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1423 -56.2738 -56.3737 -0.7840 -0.5143 -2.3933

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