GENERAL INFO

Title: 000043874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -648.758340886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2256 5.4316 0.5785 5.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8673 -88.4154 -75.0676 -1.5162 6.0385 0.0279

JOB |

Energies

Energy Value Units
SCF Done: -648.758345303 Eh
Zero-point correction 0.240118 Eh
Thermal correction to Energy 0.255425 Eh
Thermal correction to Enthalpy 0.256370 Eh
Thermal correction to Gibbs Free Energy 0.196122 Eh
Sum of electronic and zero-point Energies -648.518227 Eh
Sum of electronic and thermal Energies -648.502920 Eh
Sum of electronic and thermal Enthalpies -648.501976 Eh
Sum of electronic and thermal Free Energies -648.562223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7925 -4.9706 1.5112 5.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6725 -86.3354 -76.2944 -0.5694 -5.9973 4.9376

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