GENERAL INFO

Title: 000069408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 O 3
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: -881.043449182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0958 -1.5765 -0.0206 4.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1399 -64.2583 -58.7499 1.4755 0.0495 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -881.043451573 Eh
Zero-point correction 0.138053 Eh
Thermal correction to Energy 0.149125 Eh
Thermal correction to Enthalpy 0.150069 Eh
Thermal correction to Gibbs Free Energy 0.098841 Eh
Sum of electronic and zero-point Energies -880.905398 Eh
Sum of electronic and thermal Energies -880.894327 Eh
Sum of electronic and thermal Enthalpies -880.893383 Eh
Sum of electronic and thermal Free Energies -880.944610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0138 -1.7750 0.0104 4.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5972 -64.4867 -58.7497 -1.6006 0.0311 0.0011

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