GENERAL INFO

Title: 000185065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1073.49851706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3770 -1.7399 2.2086 3.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2063 -94.9850 -94.0738 10.2985 -1.0446 1.2669

JOB |

Energies

Energy Value Units
SCF Done: -1073.49851494 Eh
Zero-point correction 0.198873 Eh
Thermal correction to Energy 0.211982 Eh
Thermal correction to Enthalpy 0.212926 Eh
Thermal correction to Gibbs Free Energy 0.158442 Eh
Sum of electronic and zero-point Energies -1073.299642 Eh
Sum of electronic and thermal Energies -1073.286533 Eh
Sum of electronic and thermal Enthalpies -1073.285589 Eh
Sum of electronic and thermal Free Energies -1073.340073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3716 0.8250 2.6905 3.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3730 -92.1559 -95.3925 10.2279 4.2175 -1.7870

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