GENERAL INFO

Title: 000229501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O2
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: -496.347604068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3375 1.6950 -0.0019 3.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2380 -65.6136 -60.8342 0.3367 3.3260 -1.7097

JOB |

Energies

Energy Value Units
SCF Done: -496.347577724 Eh
Zero-point correction 0.203619 Eh
Thermal correction to Energy 0.216235 Eh
Thermal correction to Enthalpy 0.217179 Eh
Thermal correction to Gibbs Free Energy 0.165808 Eh
Sum of electronic and zero-point Energies -496.143959 Eh
Sum of electronic and thermal Energies -496.131343 Eh
Sum of electronic and thermal Enthalpies -496.130398 Eh
Sum of electronic and thermal Free Energies -496.181770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2247 -1.8919 -0.1807 3.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5973 -65.1994 -61.3306 0.3686 -3.6461 -2.7462

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