GENERAL INFO

Title: 000217364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133784
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: -630.171027438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3214 5.3416 -0.3283 6.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5291 -65.6389 -85.5361 -8.6471 0.6527 -0.3025

JOB |

Energies

Energy Value Units
SCF Done: -630.171018905 Eh
Zero-point correction 0.195741 Eh
Thermal correction to Energy 0.208431 Eh
Thermal correction to Enthalpy 0.209376 Eh
Thermal correction to Gibbs Free Energy 0.155673 Eh
Sum of electronic and zero-point Energies -629.975278 Eh
Sum of electronic and thermal Energies -629.962587 Eh
Sum of electronic and thermal Enthalpies -629.961643 Eh
Sum of electronic and thermal Free Energies -630.015346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2228 5.4298 -0.0058 6.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4003 -65.5834 -85.5185 8.5163 -0.0780 0.0308

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