GENERAL INFO

Title: 000012316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -653.442680993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0605 2.6876 0.7852 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2938 -36.8194 -38.1357 -3.5385 2.1782 -0.2549

JOB |

Energies

Energy Value Units
SCF Done: -653.442669708 Eh
Zero-point correction 0.097083 Eh
Thermal correction to Energy 0.103601 Eh
Thermal correction to Enthalpy 0.104546 Eh
Thermal correction to Gibbs Free Energy 0.066074 Eh
Sum of electronic and zero-point Energies -653.345587 Eh
Sum of electronic and thermal Energies -653.339068 Eh
Sum of electronic and thermal Enthalpies -653.338124 Eh
Sum of electronic and thermal Free Energies -653.376596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2943 2.3160 1.2073 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5963 -35.5685 -38.2041 -2.6208 1.9770 -0.4091

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