GENERAL INFO

Title: 000078894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51827
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: -480.081268750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 -1.3424 -1.3628 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7353 -65.3219 -67.7083 4.6965 0.5932 1.9352

JOB |

Energies

Energy Value Units
SCF Done: -480.081246850 Eh
Zero-point correction 0.201553 Eh
Thermal correction to Energy 0.212195 Eh
Thermal correction to Enthalpy 0.213140 Eh
Thermal correction to Gibbs Free Energy 0.164578 Eh
Sum of electronic and zero-point Energies -479.879694 Eh
Sum of electronic and thermal Energies -479.869051 Eh
Sum of electronic and thermal Enthalpies -479.868107 Eh
Sum of electronic and thermal Free Energies -479.916669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1563 -1.4411 -1.2498 1.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0175 -67.9809 -66.2555 0.2609 -3.5108 1.5307

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