GENERAL INFO

Title: 000114616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94064
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: -421.220284253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5535 0.3099 4.5155 4.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0699 -51.8548 -56.5953 2.4503 -10.3553 -2.6016

JOB |

Energies

Energy Value Units
SCF Done: -421.220237373 Eh
Zero-point correction 0.200184 Eh
Thermal correction to Energy 0.211897 Eh
Thermal correction to Enthalpy 0.212841 Eh
Thermal correction to Gibbs Free Energy 0.162872 Eh
Sum of electronic and zero-point Energies -421.020053 Eh
Sum of electronic and thermal Energies -421.008341 Eh
Sum of electronic and thermal Enthalpies -421.007397 Eh
Sum of electronic and thermal Free Energies -421.057365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3701 1.5140 4.2853 4.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3972 -53.5751 -56.8591 -0.1632 -10.9749 -2.4284

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