GENERAL INFO

Title: 000184031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 5
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: -820.978303404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2612 -0.2166 0.7755 6.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3798 -94.9827 -92.6316 -7.8267 -0.9123 -2.8791

JOB |

Energies

Energy Value Units
SCF Done: -820.978252523 Eh
Zero-point correction 0.262238 Eh
Thermal correction to Energy 0.280244 Eh
Thermal correction to Enthalpy 0.281188 Eh
Thermal correction to Gibbs Free Energy 0.215595 Eh
Sum of electronic and zero-point Energies -820.716015 Eh
Sum of electronic and thermal Energies -820.698009 Eh
Sum of electronic and thermal Enthalpies -820.697064 Eh
Sum of electronic and thermal Free Energies -820.762657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2949 0.2001 0.4357 6.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9491 -96.0179 -91.6384 -5.6979 4.7199 1.5773

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