GENERAL INFO

Title: 000245442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.536156134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6737 0.5449 1.3681 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6305 -82.1043 -84.5526 2.7263 0.6056 -3.9033

JOB |

Energies

Energy Value Units
SCF Done: -632.536182216 Eh
Zero-point correction 0.241501 Eh
Thermal correction to Energy 0.254902 Eh
Thermal correction to Enthalpy 0.255846 Eh
Thermal correction to Gibbs Free Energy 0.197140 Eh
Sum of electronic and zero-point Energies -632.294681 Eh
Sum of electronic and thermal Energies -632.281281 Eh
Sum of electronic and thermal Enthalpies -632.280337 Eh
Sum of electronic and thermal Free Energies -632.339042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6583 0.7919 1.2743 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3748 -84.4674 -82.3293 2.9819 -0.6220 -3.6590

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