GENERAL INFO

Title: 000138873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 1
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: -519.320113829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9443 1.8559 1.1305 2.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7078 -70.8530 -71.4036 5.2956 6.6657 2.9538

JOB |

Energies

Energy Value Units
SCF Done: -519.320101359 Eh
Zero-point correction 0.230300 Eh
Thermal correction to Energy 0.242775 Eh
Thermal correction to Enthalpy 0.243719 Eh
Thermal correction to Gibbs Free Energy 0.190343 Eh
Sum of electronic and zero-point Energies -519.089801 Eh
Sum of electronic and thermal Energies -519.077326 Eh
Sum of electronic and thermal Enthalpies -519.076382 Eh
Sum of electronic and thermal Free Energies -519.129759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0517 -1.5147 -1.4878 2.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9767 -69.5450 -72.0062 6.9839 2.7888 3.1257

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