GENERAL INFO

Title: 000222072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130208
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: -518.118640680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7637 0.7995 1.4620 1.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5786 -72.1316 -71.9069 -9.8171 -2.4070 -4.0538

JOB |

Energies

Energy Value Units
SCF Done: -518.118641964 Eh
Zero-point correction 0.206627 Eh
Thermal correction to Energy 0.218623 Eh
Thermal correction to Enthalpy 0.219568 Eh
Thermal correction to Gibbs Free Energy 0.167896 Eh
Sum of electronic and zero-point Energies -517.912015 Eh
Sum of electronic and thermal Energies -517.900019 Eh
Sum of electronic and thermal Enthalpies -517.899074 Eh
Sum of electronic and thermal Free Energies -517.950746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5840 0.9575 1.4498 1.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8301 -67.9190 -76.5540 -3.1146 8.3276 -1.9403

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