GENERAL INFO

Title: 000245435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO3
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: -670.854313769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4678 2.3771 -1.4245 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5037 -94.0954 -83.2752 2.6930 -0.5003 -1.6958

JOB |

Energies

Energy Value Units
SCF Done: -670.854310900 Eh
Zero-point correction 0.262173 Eh
Thermal correction to Energy 0.277186 Eh
Thermal correction to Enthalpy 0.278130 Eh
Thermal correction to Gibbs Free Energy 0.217807 Eh
Sum of electronic and zero-point Energies -670.592138 Eh
Sum of electronic and thermal Energies -670.577125 Eh
Sum of electronic and thermal Enthalpies -670.576181 Eh
Sum of electronic and thermal Free Energies -670.636504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4945 -2.2776 1.5535 3.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4617 -94.3304 -82.9830 -2.5771 0.4734 -1.0407

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