GENERAL INFO

Title: 000141702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.230131062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1947 4.3966 -1.8845 4.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0752 -80.1441 -72.2857 -2.9581 5.3383 2.5502

JOB |

Energies

Energy Value Units
SCF Done: -555.230098052 Eh
Zero-point correction 0.205289 Eh
Thermal correction to Energy 0.216840 Eh
Thermal correction to Enthalpy 0.217785 Eh
Thermal correction to Gibbs Free Energy 0.167950 Eh
Sum of electronic and zero-point Energies -555.024809 Eh
Sum of electronic and thermal Energies -555.013258 Eh
Sum of electronic and thermal Enthalpies -555.012314 Eh
Sum of electronic and thermal Free Energies -555.062148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0226 -4.8066 -0.3984 4.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6391 -81.7717 -71.6804 -4.0058 -3.8933 0.3115

Report data Creative Commons License
This HTML file Creative Commons License