GENERAL INFO

Title: 000106761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -480.084230571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1930 -0.2871 0.7854 0.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5067 -67.8408 -68.4295 -1.7403 -1.4366 -1.1850

JOB |

Energies

Energy Value Units
SCF Done: -480.084211971 Eh
Zero-point correction 0.200780 Eh
Thermal correction to Energy 0.212072 Eh
Thermal correction to Enthalpy 0.213016 Eh
Thermal correction to Gibbs Free Energy 0.163834 Eh
Sum of electronic and zero-point Energies -479.883432 Eh
Sum of electronic and thermal Energies -479.872140 Eh
Sum of electronic and thermal Enthalpies -479.871196 Eh
Sum of electronic and thermal Free Energies -479.920378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1741 0.2303 -0.8084 0.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6733 -67.8766 -68.3144 2.3469 1.2441 -1.2064

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