GENERAL INFO

Title: 000134678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72348
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: -555.233333028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8767 1.3684 0.3357 2.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2728 -62.3567 -74.1091 11.2727 5.6878 2.7142

JOB |

Energies

Energy Value Units
SCF Done: -555.233385930 Eh
Zero-point correction 0.205400 Eh
Thermal correction to Energy 0.218004 Eh
Thermal correction to Enthalpy 0.218948 Eh
Thermal correction to Gibbs Free Energy 0.166671 Eh
Sum of electronic and zero-point Energies -555.027986 Eh
Sum of electronic and thermal Energies -555.015382 Eh
Sum of electronic and thermal Enthalpies -555.014438 Eh
Sum of electronic and thermal Free Energies -555.066715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8170 1.4760 -0.1641 2.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4838 -62.9768 -74.7027 -12.5851 4.0675 -0.7511

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