GENERAL INFO

Title: 000260548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.389187667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5817 4.8333 -1.3913 5.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1531 -94.9094 -86.3659 8.1865 -6.4503 -2.3584

JOB |

Energies

Energy Value Units
SCF Done: -669.389271008 Eh
Zero-point correction 0.220726 Eh
Thermal correction to Energy 0.236228 Eh
Thermal correction to Enthalpy 0.237172 Eh
Thermal correction to Gibbs Free Energy 0.175002 Eh
Sum of electronic and zero-point Energies -669.168545 Eh
Sum of electronic and thermal Energies -669.153043 Eh
Sum of electronic and thermal Enthalpies -669.152099 Eh
Sum of electronic and thermal Free Energies -669.214269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4149 -5.0423 -0.1869 5.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6117 -98.9871 -88.6512 4.6021 3.3376 3.2303

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