GENERAL INFO

Title: 000082112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52475
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: -480.092092545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1623 -1.6866 0.3103 2.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1159 -63.2937 -69.3012 -0.8233 2.9858 -4.1009

JOB |

Energies

Energy Value Units
SCF Done: -480.092089622 Eh
Zero-point correction 0.201156 Eh
Thermal correction to Energy 0.212860 Eh
Thermal correction to Enthalpy 0.213804 Eh
Thermal correction to Gibbs Free Energy 0.164037 Eh
Sum of electronic and zero-point Energies -479.890934 Eh
Sum of electronic and thermal Energies -479.879230 Eh
Sum of electronic and thermal Enthalpies -479.878286 Eh
Sum of electronic and thermal Free Energies -479.928053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2124 -1.6722 -0.1578 2.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6677 -62.0596 -70.6650 1.7880 1.0667 2.8214

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