GENERAL INFO

Title: 000225519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134555
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: -439.642806903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6331 -1.5116 -0.2988 4.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2737 -59.6281 -59.8193 -6.9617 0.0188 -0.5808

JOB |

Energies

Energy Value Units
SCF Done: -439.642853070 Eh
Zero-point correction 0.149377 Eh
Thermal correction to Energy 0.159549 Eh
Thermal correction to Enthalpy 0.160493 Eh
Thermal correction to Gibbs Free Energy 0.111600 Eh
Sum of electronic and zero-point Energies -439.493476 Eh
Sum of electronic and thermal Energies -439.483304 Eh
Sum of electronic and thermal Enthalpies -439.482360 Eh
Sum of electronic and thermal Free Energies -439.531253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6537 1.4778 0.0008 4.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8665 -53.5090 -59.8239 -1.4491 0.0000 -0.0029

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