GENERAL INFO

Title: 000097469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63026
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: -555.237063952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0562 -0.5525 0.2985 1.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6671 -70.5851 -71.6272 -6.5750 -2.4455 -2.2117

JOB |

Energies

Energy Value Units
SCF Done: -555.237068118 Eh
Zero-point correction 0.205557 Eh
Thermal correction to Energy 0.218394 Eh
Thermal correction to Enthalpy 0.219338 Eh
Thermal correction to Gibbs Free Energy 0.164569 Eh
Sum of electronic and zero-point Energies -555.031511 Eh
Sum of electronic and thermal Energies -555.018674 Eh
Sum of electronic and thermal Enthalpies -555.017730 Eh
Sum of electronic and thermal Free Energies -555.072499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0366 0.5495 0.3646 1.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4943 -72.0980 -71.0808 -6.6873 1.0136 2.2562

Report data Creative Commons License
This HTML file Creative Commons License