GENERAL INFO

Title: 000231373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.425848845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3163 -1.1352 3.3065 3.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5411 -73.3939 -78.1998 -2.9169 6.5088 -5.7706

JOB |

Energies

Energy Value Units
SCF Done: -557.425866057 Eh
Zero-point correction 0.235935 Eh
Thermal correction to Energy 0.249286 Eh
Thermal correction to Enthalpy 0.250231 Eh
Thermal correction to Gibbs Free Energy 0.195457 Eh
Sum of electronic and zero-point Energies -557.189931 Eh
Sum of electronic and thermal Energies -557.176580 Eh
Sum of electronic and thermal Enthalpies -557.175635 Eh
Sum of electronic and thermal Free Energies -557.230409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4323 0.0832 3.4825 3.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8653 -77.7218 -73.2650 -0.2888 6.3591 -6.2169

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