GENERAL INFO

Title: 000143741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 2
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: -556.392520066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 1.9281 -1.2515 2.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0772 -77.3433 -73.8640 -0.5793 -0.1728 5.8929

JOB |

Energies

Energy Value Units
SCF Done: -556.392506986 Eh
Zero-point correction 0.225340 Eh
Thermal correction to Energy 0.239801 Eh
Thermal correction to Enthalpy 0.240745 Eh
Thermal correction to Gibbs Free Energy 0.181746 Eh
Sum of electronic and zero-point Energies -556.167167 Eh
Sum of electronic and thermal Energies -556.152706 Eh
Sum of electronic and thermal Enthalpies -556.151762 Eh
Sum of electronic and thermal Free Energies -556.210761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2950 2.0052 1.0923 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0479 -78.2767 -72.9944 -0.7030 -0.5459 -5.5582

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