GENERAL INFO

Title: 000227369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClO
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: -998.355714407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0706 0.0408 -2.3241 4.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8087 -75.8174 -96.3257 -2.2572 2.7263 -4.5557

JOB |

Energies

Energy Value Units
SCF Done: -998.355777533 Eh
Zero-point correction 0.194442 Eh
Thermal correction to Energy 0.206720 Eh
Thermal correction to Enthalpy 0.207664 Eh
Thermal correction to Gibbs Free Energy 0.155321 Eh
Sum of electronic and zero-point Energies -998.161335 Eh
Sum of electronic and thermal Energies -998.149057 Eh
Sum of electronic and thermal Enthalpies -998.148113 Eh
Sum of electronic and thermal Free Energies -998.200457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2444 0.2499 1.9735 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0488 -82.7617 -88.9549 3.2625 -3.9266 -9.5612

Report data Creative Commons License
This HTML file Creative Commons License