GENERAL INFO

Title: 000265002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.324958484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2516 0.2062 0.2039 1.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8853 -81.7846 -81.2914 -4.2805 -1.9336 -4.9769

JOB |

Energies

Energy Value Units
SCF Done: -632.324948631 Eh
Zero-point correction 0.226042 Eh
Thermal correction to Energy 0.239383 Eh
Thermal correction to Enthalpy 0.240327 Eh
Thermal correction to Gibbs Free Energy 0.184708 Eh
Sum of electronic and zero-point Energies -632.098906 Eh
Sum of electronic and thermal Energies -632.085566 Eh
Sum of electronic and thermal Enthalpies -632.084622 Eh
Sum of electronic and thermal Free Energies -632.140241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2654 -0.1684 0.1460 1.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1709 -77.4718 -86.5561 -0.5205 -4.0234 2.5192

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