GENERAL INFO

Title: 000107520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 O 4
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: -915.785072062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 3.5091 0.3793 3.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0994 -59.4716 -61.9774 -6.8063 5.6938 -0.1223

JOB |

Energies

Energy Value Units
SCF Done: -915.785066494 Eh
Zero-point correction 0.092478 Eh
Thermal correction to Energy 0.102006 Eh
Thermal correction to Enthalpy 0.102951 Eh
Thermal correction to Gibbs Free Energy 0.055542 Eh
Sum of electronic and zero-point Energies -915.692588 Eh
Sum of electronic and thermal Energies -915.683060 Eh
Sum of electronic and thermal Enthalpies -915.682116 Eh
Sum of electronic and thermal Free Energies -915.729525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0931 -3.3794 -0.7884 3.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5463 -57.3255 -62.2183 7.3191 -4.6363 0.2660

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