GENERAL INFO

Title: 000042886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -960.282819279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5474 2.0036 -0.6009 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7127 -83.3773 -86.6549 -1.7197 0.5271 -1.3445

JOB |

Energies

Energy Value Units
SCF Done: -960.282800190 Eh
Zero-point correction 0.186471 Eh
Thermal correction to Energy 0.199541 Eh
Thermal correction to Enthalpy 0.200485 Eh
Thermal correction to Gibbs Free Energy 0.143734 Eh
Sum of electronic and zero-point Energies -960.096329 Eh
Sum of electronic and thermal Energies -960.083259 Eh
Sum of electronic and thermal Enthalpies -960.082315 Eh
Sum of electronic and thermal Free Energies -960.139066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4245 -2.2742 -0.2421 4.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5320 -83.7433 -87.0355 -1.0623 0.2777 0.6212

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