GENERAL INFO

Title: 000248004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150854
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: -670.627385496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4536 0.2720 -1.0353 4.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7966 -87.0208 -89.3202 -3.0554 2.8559 2.7109

JOB |

Energies

Energy Value Units
SCF Done: -670.627420002 Eh
Zero-point correction 0.243956 Eh
Thermal correction to Energy 0.258724 Eh
Thermal correction to Enthalpy 0.259668 Eh
Thermal correction to Gibbs Free Energy 0.201609 Eh
Sum of electronic and zero-point Energies -670.383464 Eh
Sum of electronic and thermal Energies -670.368696 Eh
Sum of electronic and thermal Enthalpies -670.367752 Eh
Sum of electronic and thermal Free Energies -670.425811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3117 -1.4977 -0.3878 4.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3255 -90.3024 -85.1213 -3.8519 0.3637 0.2697

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