GENERAL INFO

Title: 000238316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.389259261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5518 -0.7197 -3.3624 4.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5550 -78.7160 -76.9707 -3.2925 -4.6155 -2.1108

JOB |

Energies

Energy Value Units
SCF Done: -557.389207928 Eh
Zero-point correction 0.233247 Eh
Thermal correction to Energy 0.247047 Eh
Thermal correction to Enthalpy 0.247992 Eh
Thermal correction to Gibbs Free Energy 0.191793 Eh
Sum of electronic and zero-point Energies -557.155961 Eh
Sum of electronic and thermal Energies -557.142161 Eh
Sum of electronic and thermal Enthalpies -557.141216 Eh
Sum of electronic and thermal Free Energies -557.197415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6774 -1.2249 3.0686 4.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2444 -79.5359 -76.6725 3.5137 -3.9240 2.0936

Report data Creative Commons License
This HTML file Creative Commons License