GENERAL INFO

Title: 000139373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71418
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: -480.036925123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6228 -0.8595 0.0995 12.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7011 -57.6121 -71.3964 -3.8743 -0.7876 0.1053

JOB |

Energies

Energy Value Units
SCF Done: -480.036921848 Eh
Zero-point correction 0.197986 Eh
Thermal correction to Energy 0.211014 Eh
Thermal correction to Enthalpy 0.211958 Eh
Thermal correction to Gibbs Free Energy 0.157506 Eh
Sum of electronic and zero-point Energies -479.838936 Eh
Sum of electronic and thermal Energies -479.825908 Eh
Sum of electronic and thermal Enthalpies -479.824963 Eh
Sum of electronic and thermal Free Energies -479.879416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6179 -0.9335 0.0556 12.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6961 -57.6589 -71.3979 -4.1736 -0.7319 0.2576

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