GENERAL INFO

Title: 000242258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146167
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: -518.075237486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2080 0.7504 -0.1371 1.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0181 -69.7758 -71.1025 1.6102 -1.3386 -0.2834

JOB |

Energies

Energy Value Units
SCF Done: -518.075217922 Eh
Zero-point correction 0.209492 Eh
Thermal correction to Energy 0.219220 Eh
Thermal correction to Enthalpy 0.220165 Eh
Thermal correction to Gibbs Free Energy 0.174683 Eh
Sum of electronic and zero-point Energies -517.865726 Eh
Sum of electronic and thermal Energies -517.855998 Eh
Sum of electronic and thermal Enthalpies -517.855053 Eh
Sum of electronic and thermal Free Energies -517.900535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2294 0.7173 0.1226 1.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7329 -69.9086 -71.1515 -1.5491 -1.3182 0.2414

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