GENERAL INFO

Title: 000147614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -421.144853144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8537 -1.9084 2.6322 5.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9977 -55.0503 -58.3407 4.2231 -8.6808 0.4809

JOB |

Energies

Energy Value Units
SCF Done: -421.144830877 Eh
Zero-point correction 0.198105 Eh
Thermal correction to Energy 0.209791 Eh
Thermal correction to Enthalpy 0.210735 Eh
Thermal correction to Gibbs Free Energy 0.159560 Eh
Sum of electronic and zero-point Energies -420.946726 Eh
Sum of electronic and thermal Energies -420.935040 Eh
Sum of electronic and thermal Enthalpies -420.934096 Eh
Sum of electronic and thermal Free Energies -420.985271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9670 2.6222 1.6765 5.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5136 -56.5844 -55.9522 -7.7318 -4.3447 -0.4790

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