GENERAL INFO

Title: 000269697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163435
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: -630.195981729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5941 2.6114 0.3988 3.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2875 -76.1049 -85.6929 11.3852 2.4076 1.7589

JOB |

Energies

Energy Value Units
SCF Done: -630.195996811 Eh
Zero-point correction 0.196684 Eh
Thermal correction to Energy 0.209019 Eh
Thermal correction to Enthalpy 0.209963 Eh
Thermal correction to Gibbs Free Energy 0.157507 Eh
Sum of electronic and zero-point Energies -629.999313 Eh
Sum of electronic and thermal Energies -629.986978 Eh
Sum of electronic and thermal Enthalpies -629.986033 Eh
Sum of electronic and thermal Free Energies -630.038490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5342 2.6740 0.1213 3.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8155 -76.3353 -85.9080 11.5333 1.4952 0.8846

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