GENERAL INFO

Title: 000012130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6625
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: -421.147244195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2497 -4.6604 -0.3544 4.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6464 -67.2959 -54.6828 2.7936 -0.4493 1.1490

JOB |

Energies

Energy Value Units
SCF Done: -421.147191508 Eh
Zero-point correction 0.199065 Eh
Thermal correction to Energy 0.210493 Eh
Thermal correction to Enthalpy 0.211437 Eh
Thermal correction to Gibbs Free Energy 0.161145 Eh
Sum of electronic and zero-point Energies -420.948126 Eh
Sum of electronic and thermal Energies -420.936699 Eh
Sum of electronic and thermal Enthalpies -420.935754 Eh
Sum of electronic and thermal Free Energies -420.986047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2374 -4.0675 1.3623 4.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0450 -65.9032 -55.2128 -5.1777 0.9093 2.2532

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