GENERAL INFO

Title: 000128888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 4
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: -723.919290607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3155 -1.0999 1.9794 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8793 -76.2112 -86.4584 -0.6031 -20.1318 4.0268

JOB |

Energies

Energy Value Units
SCF Done: -723.919271854 Eh
Zero-point correction 0.244264 Eh
Thermal correction to Energy 0.261456 Eh
Thermal correction to Enthalpy 0.262401 Eh
Thermal correction to Gibbs Free Energy 0.196399 Eh
Sum of electronic and zero-point Energies -723.675008 Eh
Sum of electronic and thermal Energies -723.657816 Eh
Sum of electronic and thermal Enthalpies -723.656871 Eh
Sum of electronic and thermal Free Energies -723.722873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3993 -0.6936 -2.0621 3.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3183 -75.0394 -88.1091 2.7419 -19.7338 -3.6607

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