GENERAL INFO

Title: 000152279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -518.079363803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0693 3.9056 0.3235 3.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6161 -75.0546 -72.8928 0.1975 2.6942 -0.1234

JOB |

Energies

Energy Value Units
SCF Done: -518.079350602 Eh
Zero-point correction 0.205866 Eh
Thermal correction to Energy 0.218074 Eh
Thermal correction to Enthalpy 0.219018 Eh
Thermal correction to Gibbs Free Energy 0.167549 Eh
Sum of electronic and zero-point Energies -517.873484 Eh
Sum of electronic and thermal Energies -517.861277 Eh
Sum of electronic and thermal Enthalpies -517.860332 Eh
Sum of electronic and thermal Free Energies -517.911801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6011 3.8732 0.0064 3.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6440 -74.3713 -73.1185 -1.6460 2.2198 -0.5049

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