GENERAL INFO

Title: 000029375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22461
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: -480.109313193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8909 -5.1973 -0.2179 5.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0481 -64.2344 -68.0586 5.0533 0.0432 -0.7232

JOB |

Energies

Energy Value Units
SCF Done: -480.109316793 Eh
Zero-point correction 0.199799 Eh
Thermal correction to Energy 0.212353 Eh
Thermal correction to Enthalpy 0.213297 Eh
Thermal correction to Gibbs Free Energy 0.161108 Eh
Sum of electronic and zero-point Energies -479.909518 Eh
Sum of electronic and thermal Energies -479.896964 Eh
Sum of electronic and thermal Enthalpies -479.896020 Eh
Sum of electronic and thermal Free Energies -479.948209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5525 5.3760 0.0002 5.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4235 -64.8432 -68.0236 -4.8284 -0.0115 -0.0259

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