GENERAL INFO

Title: 000001748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/662
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: -555.218982428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7473 -2.8845 -0.3596 3.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4697 -70.3530 -76.1565 3.5710 -12.2329 -2.3385

JOB |

Energies

Energy Value Units
SCF Done: -555.218950338 Eh
Zero-point correction 0.206047 Eh
Thermal correction to Energy 0.218772 Eh
Thermal correction to Enthalpy 0.219717 Eh
Thermal correction to Gibbs Free Energy 0.166451 Eh
Sum of electronic and zero-point Energies -555.012903 Eh
Sum of electronic and thermal Energies -555.000178 Eh
Sum of electronic and thermal Enthalpies -554.999234 Eh
Sum of electronic and thermal Free Energies -555.052499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7510 -2.7486 -0.9407 3.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8616 -69.4753 -77.7323 5.6711 -10.0512 -0.2205

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