GENERAL INFO

Title: 000296092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.380952091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3004 2.2456 -0.1697 3.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2189 -90.2950 -84.0302 2.1946 -2.8086 -1.9145

JOB |

Energies

Energy Value Units
SCF Done: -631.380934413 Eh
Zero-point correction 0.216162 Eh
Thermal correction to Energy 0.229484 Eh
Thermal correction to Enthalpy 0.230428 Eh
Thermal correction to Gibbs Free Energy 0.174762 Eh
Sum of electronic and zero-point Energies -631.164773 Eh
Sum of electronic and thermal Energies -631.151450 Eh
Sum of electronic and thermal Enthalpies -631.150506 Eh
Sum of electronic and thermal Free Energies -631.206172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4317 -2.0821 0.3409 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0668 -91.2052 -84.0370 0.1232 0.4037 -0.2108

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