GENERAL INFO

Title: 000003284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2044
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: -555.195078081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1441 1.1131 -2.2081 2.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6068 -62.3006 -71.2728 3.4212 -6.8709 -5.1715

JOB |

Energies

Energy Value Units
SCF Done: -555.194940423 Eh
Zero-point correction 0.205930 Eh
Thermal correction to Energy 0.218116 Eh
Thermal correction to Enthalpy 0.219060 Eh
Thermal correction to Gibbs Free Energy 0.168030 Eh
Sum of electronic and zero-point Energies -554.989010 Eh
Sum of electronic and thermal Energies -554.976824 Eh
Sum of electronic and thermal Enthalpies -554.975880 Eh
Sum of electronic and thermal Free Energies -555.026910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9604 -1.3764 -2.1462 2.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4915 -62.7216 -72.2633 4.7597 6.9629 3.4816

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