GENERAL INFO

Title: 000148350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80293
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: -421.142997483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7779 -3.5432 -1.2644 4.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9546 -56.3130 -55.8854 7.4172 2.6379 -0.9632

JOB |

Energies

Energy Value Units
SCF Done: -421.142899721 Eh
Zero-point correction 0.197853 Eh
Thermal correction to Energy 0.209479 Eh
Thermal correction to Enthalpy 0.210423 Eh
Thermal correction to Gibbs Free Energy 0.159408 Eh
Sum of electronic and zero-point Energies -420.945047 Eh
Sum of electronic and thermal Energies -420.933421 Eh
Sum of electronic and thermal Enthalpies -420.932477 Eh
Sum of electronic and thermal Free Energies -420.983492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4775 3.9424 -0.4363 4.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8124 -58.5991 -55.3386 8.5199 -0.4964 0.0438

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