GENERAL INFO

Title: 000156653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95449
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: -555.208633209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4401 -2.3747 -2.6542 4.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0974 -74.5189 -71.6178 -4.6161 0.8717 -6.6209

JOB |

Energies

Energy Value Units
SCF Done: -555.208595831 Eh
Zero-point correction 0.205922 Eh
Thermal correction to Energy 0.218360 Eh
Thermal correction to Enthalpy 0.219304 Eh
Thermal correction to Gibbs Free Energy 0.165876 Eh
Sum of electronic and zero-point Energies -555.002674 Eh
Sum of electronic and thermal Energies -554.990236 Eh
Sum of electronic and thermal Enthalpies -554.989292 Eh
Sum of electronic and thermal Free Energies -555.042720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0826 2.9781 2.4800 4.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7737 -76.3369 -69.8351 4.9590 -1.3102 -5.5478

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