GENERAL INFO

Title: 000242836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO
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: -961.507527853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8001 2.9358 0.7651 3.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4674 -83.6049 -85.0177 7.9811 2.3436 -2.9016

JOB |

Energies

Energy Value Units
SCF Done: -961.507531950 Eh
Zero-point correction 0.210009 Eh
Thermal correction to Energy 0.223317 Eh
Thermal correction to Enthalpy 0.224261 Eh
Thermal correction to Gibbs Free Energy 0.167120 Eh
Sum of electronic and zero-point Energies -961.297523 Eh
Sum of electronic and thermal Energies -961.284215 Eh
Sum of electronic and thermal Enthalpies -961.283271 Eh
Sum of electronic and thermal Free Energies -961.340412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8800 2.8922 0.7388 3.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8391 -83.2548 -84.8735 6.3176 1.7229 -2.3789

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