GENERAL INFO

Title: 000270268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2
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: -630.157470651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1960 1.9984 -1.3583 2.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6774 -79.8786 -82.3770 25.2751 -5.0950 1.8993

JOB |

Energies

Energy Value Units
SCF Done: -630.157468820 Eh
Zero-point correction 0.194689 Eh
Thermal correction to Energy 0.207987 Eh
Thermal correction to Enthalpy 0.208932 Eh
Thermal correction to Gibbs Free Energy 0.152342 Eh
Sum of electronic and zero-point Energies -629.962779 Eh
Sum of electronic and thermal Energies -629.949481 Eh
Sum of electronic and thermal Enthalpies -629.948537 Eh
Sum of electronic and thermal Free Energies -630.005127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2364 -1.9623 1.4038 2.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6193 -80.8343 -82.5568 -25.6379 5.6866 2.0246

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