GENERAL INFO

Title: 000179606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -632.500769447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4160 -0.4841 -0.4845 0.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6891 -80.0926 -82.2230 -8.8816 -6.4405 -4.4066

JOB |

Energies

Energy Value Units
SCF Done: -632.500797122 Eh
Zero-point correction 0.240747 Eh
Thermal correction to Energy 0.254541 Eh
Thermal correction to Enthalpy 0.255485 Eh
Thermal correction to Gibbs Free Energy 0.200634 Eh
Sum of electronic and zero-point Energies -632.260050 Eh
Sum of electronic and thermal Energies -632.246256 Eh
Sum of electronic and thermal Enthalpies -632.245312 Eh
Sum of electronic and thermal Free Energies -632.300164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3637 0.5316 -0.4763 0.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9294 -81.8313 -82.2002 -8.7490 5.7286 5.1082

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