GENERAL INFO

Title: 000278357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.030738303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3060 -1.4766 -0.3967 7.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7182 -82.4736 -66.6436 1.2389 -0.9772 -0.2698

JOB |

Energies

Energy Value Units
SCF Done: -554.030767338 Eh
Zero-point correction 0.185942 Eh
Thermal correction to Energy 0.196277 Eh
Thermal correction to Enthalpy 0.197221 Eh
Thermal correction to Gibbs Free Energy 0.149926 Eh
Sum of electronic and zero-point Energies -553.844825 Eh
Sum of electronic and thermal Energies -553.834490 Eh
Sum of electronic and thermal Enthalpies -553.833546 Eh
Sum of electronic and thermal Free Energies -553.880842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3927 0.9513 0.4010 7.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2715 -82.6048 -66.6415 -1.3803 0.9439 -0.3680

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