GENERAL INFO

Title: 000289908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO
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: -595.398311058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5816 -3.0840 0.5878 3.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5014 -79.9654 -88.5255 -9.3341 1.8787 -1.7829

JOB |

Energies

Energy Value Units
SCF Done: -595.398358117 Eh
Zero-point correction 0.240103 Eh
Thermal correction to Energy 0.254105 Eh
Thermal correction to Enthalpy 0.255050 Eh
Thermal correction to Gibbs Free Energy 0.198230 Eh
Sum of electronic and zero-point Energies -595.158255 Eh
Sum of electronic and thermal Energies -595.144253 Eh
Sum of electronic and thermal Enthalpies -595.143308 Eh
Sum of electronic and thermal Free Energies -595.200128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5870 -3.1382 0.0033 3.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7256 -79.6458 -88.8836 8.7925 -0.0181 0.0099

Report data Creative Commons License
This HTML file Creative Commons License