GENERAL INFO

Title: 000000913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1251
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: -480.073312103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2721 0.0215 -0.0437 1.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3067 -64.5412 -64.6043 0.9647 1.7290 0.6678

JOB |

Energies

Energy Value Units
SCF Done: -480.073326145 Eh
Zero-point correction 0.202277 Eh
Thermal correction to Energy 0.213492 Eh
Thermal correction to Enthalpy 0.214436 Eh
Thermal correction to Gibbs Free Energy 0.164630 Eh
Sum of electronic and zero-point Energies -479.871049 Eh
Sum of electronic and thermal Energies -479.859834 Eh
Sum of electronic and thermal Enthalpies -479.858890 Eh
Sum of electronic and thermal Free Energies -479.908697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2725 0.0295 0.0203 1.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7621 -64.4684 -64.7590 -1.0785 1.6499 -0.6220

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