GENERAL INFO

Title: 000256080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO
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: -515.783930709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9082 6.4091 -0.2216 6.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8953 -68.6494 -73.9916 -11.4555 0.2327 -0.0237

JOB |

Energies

Energy Value Units
SCF Done: -515.783922269 Eh
Zero-point correction 0.164897 Eh
Thermal correction to Energy 0.174740 Eh
Thermal correction to Enthalpy 0.175684 Eh
Thermal correction to Gibbs Free Energy 0.129341 Eh
Sum of electronic and zero-point Energies -515.619025 Eh
Sum of electronic and thermal Energies -515.609182 Eh
Sum of electronic and thermal Enthalpies -515.608238 Eh
Sum of electronic and thermal Free Energies -515.654582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6275 -6.4466 -0.0008 6.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9697 -69.4947 -73.9881 11.1643 0.0017 0.0028

Report data Creative Commons License
This HTML file Creative Commons License