GENERAL INFO

Title: 000156160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
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: -709.568514477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5979 2.1686 2.2503 3.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8515 -91.0249 -108.4796 -0.2448 2.5131 0.1399

JOB |

Energies

Energy Value Units
SCF Done: -709.568485572 Eh
Zero-point correction 0.257757 Eh
Thermal correction to Energy 0.272977 Eh
Thermal correction to Enthalpy 0.273921 Eh
Thermal correction to Gibbs Free Energy 0.214634 Eh
Sum of electronic and zero-point Energies -709.310728 Eh
Sum of electronic and thermal Energies -709.295509 Eh
Sum of electronic and thermal Enthalpies -709.294564 Eh
Sum of electronic and thermal Free Energies -709.353851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5317 2.4951 -1.9364 3.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7873 -90.8327 -108.4975 -0.5463 2.0779 1.8771

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