GENERAL INFO

Title: 000043113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 O 2
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: -1036.63152281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1252 -0.6547 -0.8183 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0243 -88.1451 -87.0425 -3.9916 -5.7785 -1.1318

JOB |

Energies

Energy Value Units
SCF Done: -1036.63150895 Eh
Zero-point correction 0.214028 Eh
Thermal correction to Energy 0.227675 Eh
Thermal correction to Enthalpy 0.228619 Eh
Thermal correction to Gibbs Free Energy 0.172203 Eh
Sum of electronic and zero-point Energies -1036.417481 Eh
Sum of electronic and thermal Energies -1036.403834 Eh
Sum of electronic and thermal Enthalpies -1036.402890 Eh
Sum of electronic and thermal Free Energies -1036.459306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9990 -1.1266 -0.5949 2.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7812 -87.8947 -85.9439 -5.5640 -2.8730 0.3679

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