GENERAL INFO

Title: 000289787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
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: -670.569676101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3242 2.4306 -0.8434 3.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9750 -87.7601 -88.3041 2.1415 -2.0523 0.8644

JOB |

Energies

Energy Value Units
SCF Done: -670.569687209 Eh
Zero-point correction 0.242218 Eh
Thermal correction to Energy 0.258016 Eh
Thermal correction to Enthalpy 0.258960 Eh
Thermal correction to Gibbs Free Energy 0.197672 Eh
Sum of electronic and zero-point Energies -670.327469 Eh
Sum of electronic and thermal Energies -670.311671 Eh
Sum of electronic and thermal Enthalpies -670.310727 Eh
Sum of electronic and thermal Free Energies -670.372015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3616 -1.8472 -1.7424 3.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4552 -88.1787 -87.9582 -2.6046 -0.7465 -0.5163

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