GENERAL INFO

Title: 000280715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176409
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: -554.013966520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0560 -2.1120 -1.4125 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1279 -73.9378 -66.8630 7.6026 -4.3521 0.9519

JOB |

Energies

Energy Value Units
SCF Done: -554.014036358 Eh
Zero-point correction 0.184378 Eh
Thermal correction to Energy 0.194294 Eh
Thermal correction to Enthalpy 0.195238 Eh
Thermal correction to Gibbs Free Energy 0.148657 Eh
Sum of electronic and zero-point Energies -553.829659 Eh
Sum of electronic and thermal Energies -553.819743 Eh
Sum of electronic and thermal Enthalpies -553.818798 Eh
Sum of electronic and thermal Free Energies -553.865380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8309 -1.3273 -2.2622 2.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8622 -73.3023 -67.0999 8.8069 -0.1084 -3.0336

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