GENERAL INFO

Title: 000285644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179105
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: -518.134197265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1959 -1.3222 0.7118 1.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6132 -68.4158 -76.5087 -6.2628 -2.1950 0.0347

JOB |

Energies

Energy Value Units
SCF Done: -518.134193891 Eh
Zero-point correction 0.208675 Eh
Thermal correction to Energy 0.219490 Eh
Thermal correction to Enthalpy 0.220434 Eh
Thermal correction to Gibbs Free Energy 0.172748 Eh
Sum of electronic and zero-point Energies -517.925519 Eh
Sum of electronic and thermal Energies -517.914704 Eh
Sum of electronic and thermal Enthalpies -517.913760 Eh
Sum of electronic and thermal Free Energies -517.961446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1925 1.3144 0.7270 1.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5673 -68.4239 -76.5541 -6.3535 1.9717 0.0911

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