GENERAL INFO

Title: 000003651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1801
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: -480.086898715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 2.2403 1.5766 2.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8329 -61.2498 -67.6968 2.4772 0.0446 3.6252

JOB |

Energies

Energy Value Units
SCF Done: -480.086857743 Eh
Zero-point correction 0.201632 Eh
Thermal correction to Energy 0.213026 Eh
Thermal correction to Enthalpy 0.213970 Eh
Thermal correction to Gibbs Free Energy 0.164014 Eh
Sum of electronic and zero-point Energies -479.885226 Eh
Sum of electronic and thermal Energies -479.873831 Eh
Sum of electronic and thermal Enthalpies -479.872887 Eh
Sum of electronic and thermal Free Energies -479.922844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6021 -2.3978 1.3133 2.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0011 -60.4841 -68.5141 2.6935 0.0735 -2.7431

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