GENERAL INFO

Title: 000010297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7712
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: -480.088737802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1822 2.0847 2.2683 3.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9310 -61.7966 -72.4531 -5.2319 -1.4894 -1.7076

JOB |

Energies

Energy Value Units
SCF Done: -480.088758112 Eh
Zero-point correction 0.203013 Eh
Thermal correction to Energy 0.213759 Eh
Thermal correction to Enthalpy 0.214704 Eh
Thermal correction to Gibbs Free Energy 0.166665 Eh
Sum of electronic and zero-point Energies -479.885745 Eh
Sum of electronic and thermal Energies -479.874999 Eh
Sum of electronic and thermal Enthalpies -479.874055 Eh
Sum of electronic and thermal Free Energies -479.922093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1987 -2.8928 1.0264 3.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4224 -65.9746 -68.4875 -4.7587 -0.9448 5.2591

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