GENERAL INFO

Title: 000292097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181359
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: -440.844815918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5422 -1.0389 -0.0536 3.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8846 -52.4559 -61.5567 -5.4318 -2.4668 -0.9263

JOB |

Energies

Energy Value Units
SCF Done: -440.844839057 Eh
Zero-point correction 0.173929 Eh
Thermal correction to Energy 0.184293 Eh
Thermal correction to Enthalpy 0.185238 Eh
Thermal correction to Gibbs Free Energy 0.138865 Eh
Sum of electronic and zero-point Energies -440.670910 Eh
Sum of electronic and thermal Energies -440.660546 Eh
Sum of electronic and thermal Enthalpies -440.659601 Eh
Sum of electronic and thermal Free Energies -440.705974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5986 -0.8243 0.0106 3.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1153 -53.0713 -61.8199 5.4639 -2.7773 0.5966

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