GENERAL INFO

Title: 000292590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.128885272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6409 1.5361 0.0096 2.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6673 -65.1857 -69.8313 1.7803 0.0139 0.0209

JOB |

Energies

Energy Value Units
SCF Done: -518.128885009 Eh
Zero-point correction 0.210872 Eh
Thermal correction to Energy 0.221064 Eh
Thermal correction to Enthalpy 0.222008 Eh
Thermal correction to Gibbs Free Energy 0.174349 Eh
Sum of electronic and zero-point Energies -517.918013 Eh
Sum of electronic and thermal Energies -517.907821 Eh
Sum of electronic and thermal Enthalpies -517.906877 Eh
Sum of electronic and thermal Free Energies -517.954536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6454 -1.5309 0.0346 2.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1481 -65.2218 -69.8294 1.6257 -0.0392 -0.0961

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