GENERAL INFO

Title: 000079503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51308
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: -518.173738837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 3.6063 -1.2476 3.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3543 -71.3343 -75.9601 4.0545 0.1449 2.1887

JOB |

Energies

Energy Value Units
SCF Done: -518.173724341 Eh
Zero-point correction 0.207950 Eh
Thermal correction to Energy 0.219913 Eh
Thermal correction to Enthalpy 0.220857 Eh
Thermal correction to Gibbs Free Energy 0.169055 Eh
Sum of electronic and zero-point Energies -517.965775 Eh
Sum of electronic and thermal Energies -517.953811 Eh
Sum of electronic and thermal Enthalpies -517.952867 Eh
Sum of electronic and thermal Free Energies -518.004669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0198 3.5115 1.4934 3.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3352 -71.2509 -76.3696 -3.3472 0.2847 -2.0678

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