GENERAL INFO

Title: 000117823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93292
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: -480.077361647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0801 0.0470 -0.6341 2.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3904 -63.9450 -68.1563 -0.4886 -2.8710 -2.3147

JOB |

Energies

Energy Value Units
SCF Done: -480.077360413 Eh
Zero-point correction 0.202032 Eh
Thermal correction to Energy 0.213758 Eh
Thermal correction to Enthalpy 0.214702 Eh
Thermal correction to Gibbs Free Energy 0.164052 Eh
Sum of electronic and zero-point Energies -479.875328 Eh
Sum of electronic and thermal Energies -479.863603 Eh
Sum of electronic and thermal Enthalpies -479.862659 Eh
Sum of electronic and thermal Free Energies -479.913309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0903 0.0528 0.5983 2.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0933 -63.4581 -68.7715 0.9150 2.4592 -1.7353

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