GENERAL INFO

Title: 000226125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO3
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: -674.345689421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7531 0.7402 1.2050 2.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0318 -83.1115 -93.3471 -1.0642 -1.3593 -4.8605

JOB |

Energies

Energy Value Units
SCF Done: -674.345687132 Eh
Zero-point correction 0.324657 Eh
Thermal correction to Energy 0.343255 Eh
Thermal correction to Enthalpy 0.344199 Eh
Thermal correction to Gibbs Free Energy 0.277116 Eh
Sum of electronic and zero-point Energies -674.021030 Eh
Sum of electronic and thermal Energies -674.002433 Eh
Sum of electronic and thermal Enthalpies -674.001488 Eh
Sum of electronic and thermal Free Energies -674.068571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6689 0.7863 -1.2928 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8745 -84.0977 -91.8411 1.6181 -2.7569 5.5273

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