GENERAL INFO

Title: 000268107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
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: -519.308872138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0353 -0.4778 -0.9854 1.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4046 -73.9722 -65.7213 -6.2528 -1.1368 -2.5251

JOB |

Energies

Energy Value Units
SCF Done: -519.308853252 Eh
Zero-point correction 0.230217 Eh
Thermal correction to Energy 0.242789 Eh
Thermal correction to Enthalpy 0.243733 Eh
Thermal correction to Gibbs Free Energy 0.188955 Eh
Sum of electronic and zero-point Energies -519.078637 Eh
Sum of electronic and thermal Energies -519.066064 Eh
Sum of electronic and thermal Enthalpies -519.065120 Eh
Sum of electronic and thermal Free Energies -519.119898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 -0.9075 -0.6133 1.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1363 -65.1745 -75.6771 -0.1776 5.4936 -1.1692

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