GENERAL INFO

Title: 000288345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O4
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: -801.286418317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.2702 0.0007 0.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5764 -82.6338 -103.2378 -0.0117 -8.0141 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -801.286519304 Eh
Zero-point correction 0.281918 Eh
Thermal correction to Energy 0.299977 Eh
Thermal correction to Enthalpy 0.300921 Eh
Thermal correction to Gibbs Free Energy 0.232630 Eh
Sum of electronic and zero-point Energies -801.004602 Eh
Sum of electronic and thermal Energies -800.986543 Eh
Sum of electronic and thermal Enthalpies -800.985598 Eh
Sum of electronic and thermal Free Energies -801.053890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.2700 -0.0005 0.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5689 -82.6524 -101.2454 -0.0009 9.4595 0.0015

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