GENERAL INFO

Title: 000264377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO
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: -1114.91535792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9746 0.8884 2.0112 2.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5897 -104.9674 -107.0798 1.4142 -0.7886 0.5586

JOB |

Energies

Energy Value Units
SCF Done: -1114.91547476 Eh
Zero-point correction 0.254222 Eh
Thermal correction to Energy 0.269964 Eh
Thermal correction to Enthalpy 0.270908 Eh
Thermal correction to Gibbs Free Energy 0.208637 Eh
Sum of electronic and zero-point Energies -1114.661253 Eh
Sum of electronic and thermal Energies -1114.645510 Eh
Sum of electronic and thermal Enthalpies -1114.644566 Eh
Sum of electronic and thermal Free Energies -1114.706837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7283 1.8477 -1.3561 2.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4440 -103.7394 -106.9209 -2.0041 -1.7480 0.4589

Report data Creative Commons License
This HTML file Creative Commons License