GENERAL INFO

Title: 000276572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2
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: -633.695674177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1560 0.7837 0.4624 1.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1245 -81.5128 -84.3958 -1.5697 -1.6875 5.2724

JOB |

Energies

Energy Value Units
SCF Done: -633.695662860 Eh
Zero-point correction 0.261912 Eh
Thermal correction to Energy 0.277057 Eh
Thermal correction to Enthalpy 0.278001 Eh
Thermal correction to Gibbs Free Energy 0.217673 Eh
Sum of electronic and zero-point Energies -633.433751 Eh
Sum of electronic and thermal Energies -633.418606 Eh
Sum of electronic and thermal Enthalpies -633.417662 Eh
Sum of electronic and thermal Free Energies -633.477990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1260 0.9453 0.0505 1.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5307 -77.7559 -88.3918 2.4229 -0.4413 -0.5792

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