GENERAL INFO

Title: 000010843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.926324718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1196 -4.0354 0.0471 4.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6105 -59.5779 -68.9804 -10.0160 -0.2103 -0.0410

JOB |

Energies

Energy Value Units
SCF Done: -478.926322342 Eh
Zero-point correction 0.179018 Eh
Thermal correction to Energy 0.188461 Eh
Thermal correction to Enthalpy 0.189405 Eh
Thermal correction to Gibbs Free Energy 0.143825 Eh
Sum of electronic and zero-point Energies -478.747304 Eh
Sum of electronic and thermal Energies -478.737861 Eh
Sum of electronic and thermal Enthalpies -478.736917 Eh
Sum of electronic and thermal Free Energies -478.782497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0789 -4.0464 0.0562 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2946 -60.1580 -68.9797 -9.8596 -0.2043 -0.0536

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