GENERAL INFO

Title: 000023228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16209
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: -496.357376742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7307 1.1126 1.0298 1.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1887 -64.3628 -62.9339 2.9307 0.1995 -4.3986

JOB |

Energies

Energy Value Units
SCF Done: -496.357382449 Eh
Zero-point correction 0.204311 Eh
Thermal correction to Energy 0.216946 Eh
Thermal correction to Enthalpy 0.217890 Eh
Thermal correction to Gibbs Free Energy 0.163985 Eh
Sum of electronic and zero-point Energies -496.153071 Eh
Sum of electronic and thermal Energies -496.140437 Eh
Sum of electronic and thermal Enthalpies -496.139493 Eh
Sum of electronic and thermal Free Energies -496.193397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 -1.1789 -0.9850 1.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0472 -65.0038 -62.4692 -2.4224 0.1598 -4.3209

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