GENERAL INFO

Title: 000008961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 1
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: -883.001545857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9826 -0.8757 -0.0040 2.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6833 -58.0279 -73.4035 -5.4636 -0.1544 0.6451

JOB |

Energies

Energy Value Units
SCF Done: -883.001547192 Eh
Zero-point correction 0.155563 Eh
Thermal correction to Energy 0.165161 Eh
Thermal correction to Enthalpy 0.166105 Eh
Thermal correction to Gibbs Free Energy 0.120610 Eh
Sum of electronic and zero-point Energies -882.845984 Eh
Sum of electronic and thermal Energies -882.836386 Eh
Sum of electronic and thermal Enthalpies -882.835442 Eh
Sum of electronic and thermal Free Energies -882.880937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9026 -1.0384 -0.0069 2.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2990 -57.2071 -73.3982 -4.2704 -0.1219 0.7244

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