GENERAL INFO

Title: 000288833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO
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: -826.181670673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8794 4.1886 2.0198 5.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4100 -120.0235 -120.0855 -5.7911 2.0973 -5.0980

JOB |

Energies

Energy Value Units
SCF Done: -826.181596892 Eh
Zero-point correction 0.321361 Eh
Thermal correction to Energy 0.339707 Eh
Thermal correction to Enthalpy 0.340652 Eh
Thermal correction to Gibbs Free Energy 0.271828 Eh
Sum of electronic and zero-point Energies -825.860236 Eh
Sum of electronic and thermal Energies -825.841889 Eh
Sum of electronic and thermal Enthalpies -825.840945 Eh
Sum of electronic and thermal Free Energies -825.909769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0162 -4.4231 -1.1167 5.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7006 -121.7417 -117.9270 7.0122 -3.0802 -4.5833

Report data Creative Commons License
This HTML file Creative Commons License