GENERAL INFO

Title: 000278105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177217
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: -630.176875133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2694 0.9980 -1.8051 3.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8091 -82.8168 -83.2840 -19.9305 2.1236 0.7731

JOB |

Energies

Energy Value Units
SCF Done: -630.176874757 Eh
Zero-point correction 0.197161 Eh
Thermal correction to Energy 0.208995 Eh
Thermal correction to Enthalpy 0.209939 Eh
Thermal correction to Gibbs Free Energy 0.158932 Eh
Sum of electronic and zero-point Energies -629.979714 Eh
Sum of electronic and thermal Energies -629.967880 Eh
Sum of electronic and thermal Enthalpies -629.966936 Eh
Sum of electronic and thermal Free Energies -630.017943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3131 0.8747 1.8138 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5234 -84.5826 -83.2623 19.5525 2.2160 -0.9794

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