GENERAL INFO

Title: 000093846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -765.447479086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3728 0.1010 0.3705 3.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7935 -45.2403 -52.2695 1.1991 1.5159 -2.1294

JOB |

Energies

Energy Value Units
SCF Done: -765.447444041 Eh
Zero-point correction 0.082476 Eh
Thermal correction to Energy 0.090347 Eh
Thermal correction to Enthalpy 0.091291 Eh
Thermal correction to Gibbs Free Energy 0.049098 Eh
Sum of electronic and zero-point Energies -765.364968 Eh
Sum of electronic and thermal Energies -765.357097 Eh
Sum of electronic and thermal Enthalpies -765.356153 Eh
Sum of electronic and thermal Free Energies -765.398346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3064 -0.3266 0.6944 3.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1322 -48.7439 -49.0406 1.0481 -0.2455 4.3225

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