GENERAL INFO

Title: 000228818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142070
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: -632.558945308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9524 -1.0798 -0.5983 1.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2651 -77.1215 -80.1246 3.0883 6.3026 4.0610

JOB |

Energies

Energy Value Units
SCF Done: -632.558891353 Eh
Zero-point correction 0.239108 Eh
Thermal correction to Energy 0.253932 Eh
Thermal correction to Enthalpy 0.254876 Eh
Thermal correction to Gibbs Free Energy 0.196598 Eh
Sum of electronic and zero-point Energies -632.319783 Eh
Sum of electronic and thermal Energies -632.304959 Eh
Sum of electronic and thermal Enthalpies -632.304015 Eh
Sum of electronic and thermal Free Energies -632.362293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7947 1.0432 -0.8432 1.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5126 -80.2260 -77.6692 2.9058 -7.2542 -3.0584

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