GENERAL INFO

Title: 000260033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159799
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: -440.827860834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2453 3.6968 1.1788 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5283 -58.4390 -59.0817 -9.8173 -4.5307 -0.0921

JOB |

Energies

Energy Value Units
SCF Done: -440.827838084 Eh
Zero-point correction 0.176922 Eh
Thermal correction to Energy 0.185114 Eh
Thermal correction to Enthalpy 0.186058 Eh
Thermal correction to Gibbs Free Energy 0.143280 Eh
Sum of electronic and zero-point Energies -440.650916 Eh
Sum of electronic and thermal Energies -440.642724 Eh
Sum of electronic and thermal Enthalpies -440.641780 Eh
Sum of electronic and thermal Free Energies -440.684558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3357 -3.8421 -0.2458 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9383 -58.2437 -58.9506 -10.5971 0.6187 -0.1400

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