GENERAL INFO

Title: 000092466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59953
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: -440.823279107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1971 -0.4728 -0.4771 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6123 -57.6831 -57.2200 -2.1817 -0.6214 -3.4995

JOB |

Energies

Energy Value Units
SCF Done: -440.823282398 Eh
Zero-point correction 0.174520 Eh
Thermal correction to Energy 0.184600 Eh
Thermal correction to Enthalpy 0.185544 Eh
Thermal correction to Gibbs Free Energy 0.138667 Eh
Sum of electronic and zero-point Energies -440.648762 Eh
Sum of electronic and thermal Energies -440.638683 Eh
Sum of electronic and thermal Enthalpies -440.637738 Eh
Sum of electronic and thermal Free Energies -440.684615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1812 0.4851 0.5036 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1209 -57.5817 -57.2148 2.2468 0.7138 -3.4364

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