GENERAL INFO

Title: 000186871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1035.45017815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3302 4.8114 -2.1768 5.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4771 -92.1196 -87.8342 -8.8709 8.0383 9.4965

JOB |

Energies

Energy Value Units
SCF Done: -1035.45015417 Eh
Zero-point correction 0.192782 Eh
Thermal correction to Energy 0.204870 Eh
Thermal correction to Enthalpy 0.205814 Eh
Thermal correction to Gibbs Free Energy 0.151816 Eh
Sum of electronic and zero-point Energies -1035.257372 Eh
Sum of electronic and thermal Energies -1035.245284 Eh
Sum of electronic and thermal Enthalpies -1035.244340 Eh
Sum of electronic and thermal Free Energies -1035.298338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6034 4.7912 -2.0331 5.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8250 -95.5452 -85.4675 -11.8472 6.3774 8.9375

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