GENERAL INFO

Title: 000143663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77785
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: -421.142532935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2546 -0.6437 -0.3502 1.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8710 -54.3550 -56.1952 -1.0641 3.7017 -0.4239

JOB |

Energies

Energy Value Units
SCF Done: -421.142527645 Eh
Zero-point correction 0.201420 Eh
Thermal correction to Energy 0.211025 Eh
Thermal correction to Enthalpy 0.211969 Eh
Thermal correction to Gibbs Free Energy 0.166498 Eh
Sum of electronic and zero-point Energies -420.941108 Eh
Sum of electronic and thermal Energies -420.931503 Eh
Sum of electronic and thermal Enthalpies -420.930559 Eh
Sum of electronic and thermal Free Energies -420.976030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2525 0.6666 0.3127 1.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8230 -54.3954 -56.0654 1.0496 -3.8762 -0.5614

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