GENERAL INFO

Title: 000077637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -690.301205008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9656 -0.9888 0.7091 4.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7687 -41.9202 -43.0671 0.2351 -0.8853 1.3815

JOB |

Energies

Energy Value Units
SCF Done: -690.301201605 Eh
Zero-point correction 0.080497 Eh
Thermal correction to Energy 0.086703 Eh
Thermal correction to Enthalpy 0.087647 Eh
Thermal correction to Gibbs Free Energy 0.049536 Eh
Sum of electronic and zero-point Energies -690.220704 Eh
Sum of electronic and thermal Energies -690.214498 Eh
Sum of electronic and thermal Enthalpies -690.213554 Eh
Sum of electronic and thermal Free Energies -690.251665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6265 -2.0140 -0.0054 4.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3288 -44.0603 -40.9741 -1.0092 -0.0027 -0.0032

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