GENERAL INFO

Title: 000081351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.159688689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2945 -0.8628 3.7718 3.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4296 -69.0598 -76.4779 -3.1236 7.2486 -0.4343

JOB |

Energies

Energy Value Units
SCF Done: -518.159676822 Eh
Zero-point correction 0.206779 Eh
Thermal correction to Energy 0.219401 Eh
Thermal correction to Enthalpy 0.220345 Eh
Thermal correction to Gibbs Free Energy 0.166784 Eh
Sum of electronic and zero-point Energies -517.952898 Eh
Sum of electronic and thermal Energies -517.940276 Eh
Sum of electronic and thermal Enthalpies -517.939332 Eh
Sum of electronic and thermal Free Energies -517.992893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0276 3.2384 2.1374 3.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2106 -72.6812 -74.4154 -5.7435 -2.1751 -4.5824

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