GENERAL INFO

Title: 000006041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3905
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: -555.209506959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5962 0.4339 1.8392 3.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0051 -72.0055 -75.1418 -7.4810 -3.9772 0.6684

JOB |

Energies

Energy Value Units
SCF Done: -555.209449222 Eh
Zero-point correction 0.205145 Eh
Thermal correction to Energy 0.216788 Eh
Thermal correction to Enthalpy 0.217732 Eh
Thermal correction to Gibbs Free Energy 0.167909 Eh
Sum of electronic and zero-point Energies -555.004304 Eh
Sum of electronic and thermal Energies -554.992661 Eh
Sum of electronic and thermal Enthalpies -554.991717 Eh
Sum of electronic and thermal Free Energies -555.041540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9264 -1.2632 -0.3913 3.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8482 -69.7986 -73.5832 11.2705 -3.4325 -2.0030

Report data Creative Commons License
This HTML file Creative Commons License