GENERAL INFO

Title: 000233974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO
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: -440.836394363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7577 0.8793 0.1821 1.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0545 -64.4463 -62.1492 2.9785 -2.3237 -1.7197

JOB |

Energies

Energy Value Units
SCF Done: -440.836389791 Eh
Zero-point correction 0.173604 Eh
Thermal correction to Energy 0.183516 Eh
Thermal correction to Enthalpy 0.184460 Eh
Thermal correction to Gibbs Free Energy 0.138034 Eh
Sum of electronic and zero-point Energies -440.662786 Eh
Sum of electronic and thermal Energies -440.652874 Eh
Sum of electronic and thermal Enthalpies -440.651930 Eh
Sum of electronic and thermal Free Energies -440.698356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7668 0.8824 0.1168 1.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2058 -64.8062 -61.9258 2.4769 -2.5388 -1.4984

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