GENERAL INFO

Title: 000268322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO
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: -633.531991758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2008 0.4354 0.0024 1.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0256 -78.1972 -92.2763 3.7574 0.0275 0.1777

JOB |

Energies

Energy Value Units
SCF Done: -633.531999313 Eh
Zero-point correction 0.246133 Eh
Thermal correction to Energy 0.260887 Eh
Thermal correction to Enthalpy 0.261832 Eh
Thermal correction to Gibbs Free Energy 0.205204 Eh
Sum of electronic and zero-point Energies -633.285866 Eh
Sum of electronic and thermal Energies -633.271112 Eh
Sum of electronic and thermal Enthalpies -633.270168 Eh
Sum of electronic and thermal Free Energies -633.326795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2255 0.3589 0.0008 1.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4932 -78.6606 -92.2776 -3.9412 0.0005 -0.0010

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