GENERAL INFO

Title: 000051804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 3
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: -647.556429720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0695 -0.0061 -4.5871 4.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4593 -92.9120 -80.1959 11.9933 5.3535 -4.2988

JOB |

Energies

Energy Value Units
SCF Done: -647.556428506 Eh
Zero-point correction 0.219914 Eh
Thermal correction to Energy 0.233803 Eh
Thermal correction to Enthalpy 0.234747 Eh
Thermal correction to Gibbs Free Energy 0.177500 Eh
Sum of electronic and zero-point Energies -647.336514 Eh
Sum of electronic and thermal Energies -647.322625 Eh
Sum of electronic and thermal Enthalpies -647.321681 Eh
Sum of electronic and thermal Free Energies -647.378928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5956 1.3361 4.4775 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2724 -95.8494 -76.7899 -11.5825 -3.4703 1.6003

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