GENERAL INFO

Title: 000295862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186714
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: -553.951527340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9217 0.6753 -0.0428 5.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0473 -62.5520 -73.9377 -6.8267 1.5126 -2.4078

JOB |

Energies

Energy Value Units
SCF Done: -553.951493231 Eh
Zero-point correction 0.181480 Eh
Thermal correction to Energy 0.192570 Eh
Thermal correction to Enthalpy 0.193514 Eh
Thermal correction to Gibbs Free Energy 0.143679 Eh
Sum of electronic and zero-point Energies -553.770013 Eh
Sum of electronic and thermal Energies -553.758924 Eh
Sum of electronic and thermal Enthalpies -553.757979 Eh
Sum of electronic and thermal Free Energies -553.807814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9168 -0.7199 -0.0079 5.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1065 -61.9431 -74.4275 6.7259 -0.0840 0.0210

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