GENERAL INFO

Title: 000243232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO
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: -439.567822199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9746 1.5229 1.9693 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7914 -54.9834 -54.6600 1.7817 0.5975 -1.1153

JOB |

Energies

Energy Value Units
SCF Done: -439.567815746 Eh
Zero-point correction 0.152944 Eh
Thermal correction to Energy 0.160661 Eh
Thermal correction to Enthalpy 0.161605 Eh
Thermal correction to Gibbs Free Energy 0.120536 Eh
Sum of electronic and zero-point Energies -439.414871 Eh
Sum of electronic and thermal Energies -439.407154 Eh
Sum of electronic and thermal Enthalpies -439.406210 Eh
Sum of electronic and thermal Free Energies -439.447280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9657 1.5794 -1.9331 3.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0365 -55.0870 -54.6308 -1.4124 0.5178 1.1643

Report data Creative Commons License
This HTML file Creative Commons License