GENERAL INFO

Title: 000278097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO5
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: -821.119309024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8305 0.1490 -2.4279 3.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8096 -94.4926 -98.3038 2.6902 -17.1136 11.7793

JOB |

Energies

Energy Value Units
SCF Done: -821.119345090 Eh
Zero-point correction 0.268186 Eh
Thermal correction to Energy 0.285463 Eh
Thermal correction to Enthalpy 0.286408 Eh
Thermal correction to Gibbs Free Energy 0.221989 Eh
Sum of electronic and zero-point Energies -820.851159 Eh
Sum of electronic and thermal Energies -820.833882 Eh
Sum of electronic and thermal Enthalpies -820.832938 Eh
Sum of electronic and thermal Free Energies -820.897356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7513 0.0720 2.4890 3.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6753 -93.5298 -100.4199 -1.6607 -16.8448 -12.0349

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