GENERAL INFO

Title: 000247116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO4
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: -1034.69197402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7626 -1.5179 -1.0119 5.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8521 -75.6552 -82.8634 -0.7833 -7.9159 7.4143

JOB |

Energies

Energy Value Units
SCF Done: -1034.69202030 Eh
Zero-point correction 0.198153 Eh
Thermal correction to Energy 0.212704 Eh
Thermal correction to Enthalpy 0.213648 Eh
Thermal correction to Gibbs Free Energy 0.153420 Eh
Sum of electronic and zero-point Energies -1034.493867 Eh
Sum of electronic and thermal Energies -1034.479317 Eh
Sum of electronic and thermal Enthalpies -1034.478373 Eh
Sum of electronic and thermal Free Energies -1034.538600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7474 1.8615 0.1023 5.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3798 -77.3930 -76.1324 1.7969 8.0688 -6.8587

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