GENERAL INFO

Title: 000099748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 1
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: -439.587156281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6552 0.2836 -0.2132 0.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1017 -51.7276 -63.1701 -2.8366 -3.4144 -0.6812

JOB |

Energies

Energy Value Units
SCF Done: -439.587146833 Eh
Zero-point correction 0.150672 Eh
Thermal correction to Energy 0.159961 Eh
Thermal correction to Enthalpy 0.160905 Eh
Thermal correction to Gibbs Free Energy 0.114950 Eh
Sum of electronic and zero-point Energies -439.436474 Eh
Sum of electronic and thermal Energies -439.427186 Eh
Sum of electronic and thermal Enthalpies -439.426242 Eh
Sum of electronic and thermal Free Energies -439.472197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6745 -0.2767 0.1544 0.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3103 -52.5159 -62.9968 1.9668 3.8254 2.0142

Report data Creative Commons License
This HTML file Creative Commons License