GENERAL INFO

Title: 000279650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175253
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: -632.308929873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5079 3.2314 -0.0687 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2166 -81.0032 -92.8204 6.6160 0.1507 0.8413

JOB |

Energies

Energy Value Units
SCF Done: -632.308927368 Eh
Zero-point correction 0.225559 Eh
Thermal correction to Energy 0.238679 Eh
Thermal correction to Enthalpy 0.239623 Eh
Thermal correction to Gibbs Free Energy 0.183177 Eh
Sum of electronic and zero-point Energies -632.083369 Eh
Sum of electronic and thermal Energies -632.070249 Eh
Sum of electronic and thermal Enthalpies -632.069305 Eh
Sum of electronic and thermal Free Energies -632.125751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5216 3.2206 0.1769 3.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0920 -81.0197 -92.8643 -6.4904 -0.4054 -0.2988

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