GENERAL INFO

Title: 000203242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -593.180484707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4819 1.6538 0.2656 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4799 -73.4195 -76.6279 8.5450 -7.4296 2.1714

JOB |

Energies

Energy Value Units
SCF Done: -593.180487654 Eh
Zero-point correction 0.207732 Eh
Thermal correction to Energy 0.221969 Eh
Thermal correction to Enthalpy 0.222913 Eh
Thermal correction to Gibbs Free Energy 0.162638 Eh
Sum of electronic and zero-point Energies -592.972756 Eh
Sum of electronic and thermal Energies -592.958519 Eh
Sum of electronic and thermal Enthalpies -592.957575 Eh
Sum of electronic and thermal Free Energies -593.017850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4677 1.6599 -0.3046 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5026 -73.6921 -76.3837 -8.6720 -7.3907 -2.1617

Report data Creative Commons License
This HTML file Creative Commons License