GENERAL INFO

Title: 000052701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33779
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: -648.797194294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2910 2.5495 -2.8935 5.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2024 -77.5562 -82.4292 5.1301 1.7714 -4.9500

JOB |

Energies

Energy Value Units
SCF Done: -648.797181753 Eh
Zero-point correction 0.241773 Eh
Thermal correction to Energy 0.257105 Eh
Thermal correction to Enthalpy 0.258049 Eh
Thermal correction to Gibbs Free Energy 0.197149 Eh
Sum of electronic and zero-point Energies -648.555408 Eh
Sum of electronic and thermal Energies -648.540076 Eh
Sum of electronic and thermal Enthalpies -648.539132 Eh
Sum of electronic and thermal Free Energies -648.600033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1670 -3.6039 1.6395 5.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2147 -75.1627 -85.1893 -4.5201 -3.6296 -2.8693

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