GENERAL INFO

Title: 000254547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13ClO5
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: -1147.91940215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5490 0.5325 1.7384 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7633 -86.9331 -92.0386 18.2243 -1.4735 2.3753

JOB |

Energies

Energy Value Units
SCF Done: -1147.91936056 Eh
Zero-point correction 0.206921 Eh
Thermal correction to Energy 0.223595 Eh
Thermal correction to Enthalpy 0.224539 Eh
Thermal correction to Gibbs Free Energy 0.158939 Eh
Sum of electronic and zero-point Energies -1147.712439 Eh
Sum of electronic and thermal Energies -1147.695766 Eh
Sum of electronic and thermal Enthalpies -1147.694822 Eh
Sum of electronic and thermal Free Energies -1147.760422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4218 0.5629 -1.9667 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8840 -84.6550 -91.7183 -17.8813 -3.2917 0.1855

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