GENERAL INFO

Title: 000294496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.100517991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4768 1.0859 0.0738 1.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8423 -65.6239 -74.5568 8.4922 4.1997 3.0054

JOB |

Energies

Energy Value Units
SCF Done: -518.100530935 Eh
Zero-point correction 0.206560 Eh
Thermal correction to Energy 0.218814 Eh
Thermal correction to Enthalpy 0.219758 Eh
Thermal correction to Gibbs Free Energy 0.167400 Eh
Sum of electronic and zero-point Energies -517.893971 Eh
Sum of electronic and thermal Energies -517.881717 Eh
Sum of electronic and thermal Enthalpies -517.880773 Eh
Sum of electronic and thermal Free Energies -517.933131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4859 -1.0400 0.2767 1.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6982 -65.0610 -75.4015 -9.4217 0.2858 -1.6375

Report data Creative Commons License
This HTML file Creative Commons License