GENERAL INFO

Title: 000069274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 1
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: -439.678170548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2913 -3.6636 -0.0319 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2144 -52.7888 -62.9257 12.1581 -0.2809 0.0632

JOB |

Energies

Energy Value Units
SCF Done: -439.678164798 Eh
Zero-point correction 0.152067 Eh
Thermal correction to Energy 0.160770 Eh
Thermal correction to Enthalpy 0.161714 Eh
Thermal correction to Gibbs Free Energy 0.117580 Eh
Sum of electronic and zero-point Energies -439.526098 Eh
Sum of electronic and thermal Energies -439.517395 Eh
Sum of electronic and thermal Enthalpies -439.516451 Eh
Sum of electronic and thermal Free Energies -439.560585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2318 3.7000 0.0418 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8048 -53.4569 -62.9241 -12.2265 0.2915 0.0510

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