GENERAL INFO

Title: 000231370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O
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: -421.245703878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5531 -0.0876 4.2720 4.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7124 -53.6100 -56.0929 4.6939 -8.4664 -4.2840

JOB |

Energies

Energy Value Units
SCF Done: -421.245636029 Eh
Zero-point correction 0.200362 Eh
Thermal correction to Energy 0.211237 Eh
Thermal correction to Enthalpy 0.212181 Eh
Thermal correction to Gibbs Free Energy 0.163999 Eh
Sum of electronic and zero-point Energies -421.045274 Eh
Sum of electronic and thermal Energies -421.034399 Eh
Sum of electronic and thermal Enthalpies -421.033455 Eh
Sum of electronic and thermal Free Energies -421.081637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4135 0.4005 -4.2699 4.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5433 -55.1718 -56.0627 -3.7749 -9.8066 3.3382

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