GENERAL INFO

Title: 000020680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13677
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: -421.146834893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0856 4.4318 -1.3774 4.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5780 -63.4472 -55.0788 -7.1421 1.3970 0.7285

JOB |

Energies

Energy Value Units
SCF Done: -421.146761362 Eh
Zero-point correction 0.199152 Eh
Thermal correction to Energy 0.210500 Eh
Thermal correction to Enthalpy 0.211445 Eh
Thermal correction to Gibbs Free Energy 0.161417 Eh
Sum of electronic and zero-point Energies -420.947610 Eh
Sum of electronic and thermal Energies -420.936261 Eh
Sum of electronic and thermal Enthalpies -420.935317 Eh
Sum of electronic and thermal Free Energies -420.985344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6617 -4.4551 1.5592 4.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6573 -64.2077 -55.6473 7.0622 -1.6375 2.0594

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