GENERAL INFO

Title: 000017005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 2
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: -555.233325769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3130 -2.1734 2.3149 3.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4886 -61.1141 -74.2614 -6.3010 -4.9992 -3.4956

JOB |

Energies

Energy Value Units
SCF Done: -555.233374811 Eh
Zero-point correction 0.205317 Eh
Thermal correction to Energy 0.217996 Eh
Thermal correction to Enthalpy 0.218941 Eh
Thermal correction to Gibbs Free Energy 0.166434 Eh
Sum of electronic and zero-point Energies -555.028058 Eh
Sum of electronic and thermal Energies -555.015378 Eh
Sum of electronic and thermal Enthalpies -555.014434 Eh
Sum of electronic and thermal Free Energies -555.066941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2293 2.5599 -1.9340 3.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7990 -61.3960 -75.2641 6.7236 5.7285 -1.7185

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