GENERAL INFO

Title: 000279098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175652
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: -630.160362065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9570 0.2589 2.2802 7.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8960 -84.2004 -73.3520 0.4278 6.1191 -1.2071

JOB |

Energies

Energy Value Units
SCF Done: -630.160324321 Eh
Zero-point correction 0.195892 Eh
Thermal correction to Energy 0.208297 Eh
Thermal correction to Enthalpy 0.209241 Eh
Thermal correction to Gibbs Free Energy 0.155790 Eh
Sum of electronic and zero-point Energies -629.964432 Eh
Sum of electronic and thermal Energies -629.952027 Eh
Sum of electronic and thermal Enthalpies -629.951083 Eh
Sum of electronic and thermal Free Energies -630.004535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8813 0.2984 -2.4948 7.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7872 -84.3300 -74.1407 -0.9309 7.4321 0.5904

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