GENERAL INFO

Title: 000137166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71211
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: -480.072671963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5616 -1.1475 -0.3062 4.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7103 -61.4804 -67.6825 5.3576 -1.8538 0.1634

JOB |

Energies

Energy Value Units
SCF Done: -480.072686633 Eh
Zero-point correction 0.201582 Eh
Thermal correction to Energy 0.213302 Eh
Thermal correction to Enthalpy 0.214246 Eh
Thermal correction to Gibbs Free Energy 0.163249 Eh
Sum of electronic and zero-point Energies -479.871105 Eh
Sum of electronic and thermal Energies -479.859384 Eh
Sum of electronic and thermal Enthalpies -479.858440 Eh
Sum of electronic and thermal Free Energies -479.909438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6071 0.9103 0.4054 4.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4749 -61.2068 -67.5345 -5.3290 1.0894 1.0788

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