GENERAL INFO

Title: 000141343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73428
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: -593.266137345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1294 1.0542 -0.2484 1.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6841 -72.0436 -80.3863 0.9064 1.9286 -1.5373

JOB |

Energies

Energy Value Units
SCF Done: -593.266097809 Eh
Zero-point correction 0.214234 Eh
Thermal correction to Energy 0.225764 Eh
Thermal correction to Enthalpy 0.226708 Eh
Thermal correction to Gibbs Free Energy 0.176337 Eh
Sum of electronic and zero-point Energies -593.051864 Eh
Sum of electronic and thermal Energies -593.040334 Eh
Sum of electronic and thermal Enthalpies -593.039390 Eh
Sum of electronic and thermal Free Energies -593.089761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1161 1.0871 -0.1451 1.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4347 -71.7180 -80.6845 0.7874 1.8825 -0.5632

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