GENERAL INFO

Title: 000293641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190384
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: -554.076763223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4240 3.8388 -0.4167 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0566 -69.3678 -68.6748 -12.9619 -0.2652 0.1199

JOB |

Energies

Energy Value Units
SCF Done: -554.076794609 Eh
Zero-point correction 0.187180 Eh
Thermal correction to Energy 0.197385 Eh
Thermal correction to Enthalpy 0.198330 Eh
Thermal correction to Gibbs Free Energy 0.151451 Eh
Sum of electronic and zero-point Energies -553.889614 Eh
Sum of electronic and thermal Energies -553.879409 Eh
Sum of electronic and thermal Enthalpies -553.878465 Eh
Sum of electronic and thermal Free Energies -553.925343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 -3.7910 0.4738 4.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3746 -70.1776 -68.6877 13.4133 -0.0031 0.2245

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