GENERAL INFO

Title: 000076822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48490
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: -496.297252122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.4474 -0.0001 0.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2418 -56.5098 -66.8856 -0.0052 -14.4204 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -496.297237891 Eh
Zero-point correction 0.205434 Eh
Thermal correction to Energy 0.216821 Eh
Thermal correction to Enthalpy 0.217765 Eh
Thermal correction to Gibbs Free Energy 0.167076 Eh
Sum of electronic and zero-point Energies -496.091804 Eh
Sum of electronic and thermal Energies -496.080417 Eh
Sum of electronic and thermal Enthalpies -496.079473 Eh
Sum of electronic and thermal Free Energies -496.130162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.4473 0.0001 0.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9160 -56.5587 -66.2109 -0.0011 -14.8122 -0.0001

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