GENERAL INFO

Title: 000103386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83742
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: -480.003466693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 -0.8733 -0.0888 0.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2604 -62.7081 -64.1286 -3.5343 -1.0047 0.7165

JOB |

Energies

Energy Value Units
SCF Done: -480.003474168 Eh
Zero-point correction 0.201568 Eh
Thermal correction to Energy 0.211916 Eh
Thermal correction to Enthalpy 0.212860 Eh
Thermal correction to Gibbs Free Energy 0.165538 Eh
Sum of electronic and zero-point Energies -479.801906 Eh
Sum of electronic and thermal Energies -479.791558 Eh
Sum of electronic and thermal Enthalpies -479.790614 Eh
Sum of electronic and thermal Free Energies -479.837937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1238 0.8781 0.0113 0.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2527 -62.5692 -64.2765 -3.7005 0.6030 -0.5588

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