GENERAL INFO

Title: 000240928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148280
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: -632.304721011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4797 0.8373 -1.0562 2.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4174 -80.5238 -93.6556 0.5264 3.0329 1.0132

JOB |

Energies

Energy Value Units
SCF Done: -632.304733786 Eh
Zero-point correction 0.227420 Eh
Thermal correction to Energy 0.239505 Eh
Thermal correction to Enthalpy 0.240449 Eh
Thermal correction to Gibbs Free Energy 0.189436 Eh
Sum of electronic and zero-point Energies -632.077314 Eh
Sum of electronic and thermal Energies -632.065229 Eh
Sum of electronic and thermal Enthalpies -632.064285 Eh
Sum of electronic and thermal Free Energies -632.115298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4838 0.8867 1.0055 2.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1185 -80.5308 -93.7665 -0.4236 2.4381 -1.1755

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