GENERAL INFO

Title: 000268340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164481
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: -633.552692866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6737 1.9527 -0.0423 4.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0036 -80.8668 -92.1953 -11.7117 0.3889 -0.3896

JOB |

Energies

Energy Value Units
SCF Done: -633.552734379 Eh
Zero-point correction 0.246661 Eh
Thermal correction to Energy 0.260543 Eh
Thermal correction to Enthalpy 0.261488 Eh
Thermal correction to Gibbs Free Energy 0.206552 Eh
Sum of electronic and zero-point Energies -633.306073 Eh
Sum of electronic and thermal Energies -633.292191 Eh
Sum of electronic and thermal Enthalpies -633.291247 Eh
Sum of electronic and thermal Free Energies -633.346182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5454 -2.1767 0.0006 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4362 -82.2502 -92.2101 -12.1000 -0.0032 -0.0039

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