GENERAL INFO

Title: 000227867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2
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: -1075.91168394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7505 0.0683 1.2439 2.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8167 -100.2516 -100.1998 -3.5045 -6.1714 -3.9699

JOB |

Energies

Energy Value Units
SCF Done: -1075.91167112 Eh
Zero-point correction 0.242213 Eh
Thermal correction to Energy 0.257935 Eh
Thermal correction to Enthalpy 0.258879 Eh
Thermal correction to Gibbs Free Energy 0.196011 Eh
Sum of electronic and zero-point Energies -1075.669459 Eh
Sum of electronic and thermal Energies -1075.653736 Eh
Sum of electronic and thermal Enthalpies -1075.652792 Eh
Sum of electronic and thermal Free Energies -1075.715661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8860 0.3641 0.9634 2.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3362 -101.6913 -96.2704 -6.6200 -5.8268 -1.6336

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