GENERAL INFO

Title: 000263710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167487
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: -670.608717631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8509 -1.8438 -1.6937 2.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4669 -87.0285 -88.8874 0.7991 -0.0723 3.1805

JOB |

Energies

Energy Value Units
SCF Done: -670.608651414 Eh
Zero-point correction 0.244584 Eh
Thermal correction to Energy 0.259844 Eh
Thermal correction to Enthalpy 0.260788 Eh
Thermal correction to Gibbs Free Energy 0.200065 Eh
Sum of electronic and zero-point Energies -670.364068 Eh
Sum of electronic and thermal Energies -670.348808 Eh
Sum of electronic and thermal Enthalpies -670.347863 Eh
Sum of electronic and thermal Free Energies -670.408586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9290 -2.3982 0.6165 2.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7459 -84.7951 -91.0329 -0.2371 -1.0995 -1.0677

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