GENERAL INFO

Title: 000027882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -440.838491201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6457 -2.6080 0.0013 3.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8113 -48.1687 -65.0025 0.1831 0.0068 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -440.838489619 Eh
Zero-point correction 0.173588 Eh
Thermal correction to Energy 0.184013 Eh
Thermal correction to Enthalpy 0.184957 Eh
Thermal correction to Gibbs Free Energy 0.138559 Eh
Sum of electronic and zero-point Energies -440.664902 Eh
Sum of electronic and thermal Energies -440.654477 Eh
Sum of electronic and thermal Enthalpies -440.653533 Eh
Sum of electronic and thermal Free Energies -440.699930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6867 -2.5817 -0.0013 3.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7207 -48.4861 -65.0026 -0.1890 0.0070 0.0029

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