GENERAL INFO

Title: 000288418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184173
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: -632.550233578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0412 -0.2314 -1.7092 3.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8391 -80.6639 -83.8403 -11.5804 -0.8754 -0.3403

JOB |

Energies

Energy Value Units
SCF Done: -632.550217961 Eh
Zero-point correction 0.239593 Eh
Thermal correction to Energy 0.254113 Eh
Thermal correction to Enthalpy 0.255057 Eh
Thermal correction to Gibbs Free Energy 0.196419 Eh
Sum of electronic and zero-point Energies -632.310625 Eh
Sum of electronic and thermal Energies -632.296105 Eh
Sum of electronic and thermal Enthalpies -632.295161 Eh
Sum of electronic and thermal Free Energies -632.353799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0251 0.5902 1.6520 3.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0685 -84.1636 -83.9365 12.2817 1.8830 -0.5051

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