GENERAL INFO

Title: 000087945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 2
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: -496.258984528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6959 -0.7499 -1.3540 4.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6012 -60.9021 -63.7047 3.2799 5.4970 0.6707

JOB |

Energies

Energy Value Units
SCF Done: -496.259031267 Eh
Zero-point correction 0.202276 Eh
Thermal correction to Energy 0.214653 Eh
Thermal correction to Enthalpy 0.215597 Eh
Thermal correction to Gibbs Free Energy 0.164100 Eh
Sum of electronic and zero-point Energies -496.056755 Eh
Sum of electronic and thermal Energies -496.044378 Eh
Sum of electronic and thermal Enthalpies -496.043434 Eh
Sum of electronic and thermal Free Energies -496.094931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7203 0.5563 1.3622 4.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3803 -62.7276 -61.5087 0.9219 6.1103 -1.6677

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