GENERAL INFO

Title: 000069219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42518
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: -691.513293003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3406 3.8775 -0.0203 4.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1091 -44.8399 -41.8200 1.0340 -0.0657 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -691.513294949 Eh
Zero-point correction 0.101407 Eh
Thermal correction to Energy 0.108123 Eh
Thermal correction to Enthalpy 0.109068 Eh
Thermal correction to Gibbs Free Energy 0.069741 Eh
Sum of electronic and zero-point Energies -691.411888 Eh
Sum of electronic and thermal Energies -691.405172 Eh
Sum of electronic and thermal Enthalpies -691.404227 Eh
Sum of electronic and thermal Free Energies -691.443554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3534 -3.8698 0.0114 4.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2076 -44.8784 -41.8197 0.5289 0.0414 -0.0139

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