GENERAL INFO

Title: 000012642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -691.489038465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1145 1.7544 -0.0675 2.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6354 -46.3749 -41.7222 4.3433 0.3378 -0.5480

JOB |

Energies

Energy Value Units
SCF Done: -691.489031062 Eh
Zero-point correction 0.101679 Eh
Thermal correction to Energy 0.108967 Eh
Thermal correction to Enthalpy 0.109911 Eh
Thermal correction to Gibbs Free Energy 0.069547 Eh
Sum of electronic and zero-point Energies -691.387352 Eh
Sum of electronic and thermal Energies -691.380064 Eh
Sum of electronic and thermal Enthalpies -691.379120 Eh
Sum of electronic and thermal Free Energies -691.419485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0595 -1.7736 0.2370 2.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9465 -46.2449 -41.6706 -5.1557 0.5048 0.1680

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