GENERAL INFO

Title: 000248126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150762
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: -632.559860300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7500 -0.3852 -1.3453 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0897 -76.6357 -85.4107 -6.9977 -5.9955 -4.1324

JOB |

Energies

Energy Value Units
SCF Done: -632.559856302 Eh
Zero-point correction 0.240218 Eh
Thermal correction to Energy 0.254708 Eh
Thermal correction to Enthalpy 0.255652 Eh
Thermal correction to Gibbs Free Energy 0.195763 Eh
Sum of electronic and zero-point Energies -632.319638 Eh
Sum of electronic and thermal Energies -632.305149 Eh
Sum of electronic and thermal Enthalpies -632.304204 Eh
Sum of electronic and thermal Free Energies -632.364093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7634 -0.5802 1.2546 2.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9802 -78.1806 -84.7390 7.6534 -5.4410 4.7229

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