GENERAL INFO

Title: 000280229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO
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: -439.658047251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7387 5.6921 0.2801 6.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5857 -60.7983 -60.2897 -3.2564 -0.4658 0.2453

JOB |

Energies

Energy Value Units
SCF Done: -439.658036060 Eh
Zero-point correction 0.154594 Eh
Thermal correction to Energy 0.162613 Eh
Thermal correction to Enthalpy 0.163558 Eh
Thermal correction to Gibbs Free Energy 0.121869 Eh
Sum of electronic and zero-point Energies -439.503442 Eh
Sum of electronic and thermal Energies -439.495423 Eh
Sum of electronic and thermal Enthalpies -439.494478 Eh
Sum of electronic and thermal Free Energies -439.536167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6070 -5.7544 0.2637 6.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2092 -61.5713 -60.2890 -2.9049 0.4467 -0.2411

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