GENERAL INFO

Title: 000123335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -573.689099987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -7.1796 0.0004 7.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2085 -90.4586 -72.5638 -0.0021 -5.4762 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -573.689101798 Eh
Zero-point correction 0.238732 Eh
Thermal correction to Energy 0.253426 Eh
Thermal correction to Enthalpy 0.254370 Eh
Thermal correction to Gibbs Free Energy 0.194043 Eh
Sum of electronic and zero-point Energies -573.450369 Eh
Sum of electronic and thermal Energies -573.435676 Eh
Sum of electronic and thermal Enthalpies -573.434732 Eh
Sum of electronic and thermal Free Energies -573.495059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 7.1796 0.0003 7.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1841 -91.5681 -72.5881 0.0004 5.4598 -0.0004

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