GENERAL INFO

Title: 000162442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101358
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: -496.278263227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7006 -4.3911 2.5518 5.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8399 -74.3655 -62.9075 3.0221 4.0842 -1.0623

JOB |

Energies

Energy Value Units
SCF Done: -496.278198072 Eh
Zero-point correction 0.203352 Eh
Thermal correction to Energy 0.215903 Eh
Thermal correction to Enthalpy 0.216847 Eh
Thermal correction to Gibbs Free Energy 0.163513 Eh
Sum of electronic and zero-point Energies -496.074846 Eh
Sum of electronic and thermal Energies -496.062295 Eh
Sum of electronic and thermal Enthalpies -496.061351 Eh
Sum of electronic and thermal Free Energies -496.114685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3864 -3.8597 3.3516 5.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7022 -75.0075 -61.9374 0.1788 5.4080 1.0547

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