GENERAL INFO

Title: 000261980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168785
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: -669.426532737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7691 1.4923 0.9646 1.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9971 -90.2873 -87.9603 6.3525 -5.2986 5.0801

JOB |

Energies

Energy Value Units
SCF Done: -669.426554751 Eh
Zero-point correction 0.224184 Eh
Thermal correction to Energy 0.237801 Eh
Thermal correction to Enthalpy 0.238745 Eh
Thermal correction to Gibbs Free Energy 0.182975 Eh
Sum of electronic and zero-point Energies -669.202371 Eh
Sum of electronic and thermal Energies -669.188754 Eh
Sum of electronic and thermal Enthalpies -669.187809 Eh
Sum of electronic and thermal Free Energies -669.243580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5476 1.5370 1.0416 1.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4234 -89.7732 -88.6300 7.4535 -4.8694 4.5984

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