GENERAL INFO

Title: 000138434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -1075.08822327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6676 4.5364 0.2031 4.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8600 -88.0122 -86.7314 4.2138 -2.1298 0.8506

JOB |

Energies

Energy Value Units
SCF Done: -1075.08813104 Eh
Zero-point correction 0.248692 Eh
Thermal correction to Energy 0.265042 Eh
Thermal correction to Enthalpy 0.265986 Eh
Thermal correction to Gibbs Free Energy 0.200671 Eh
Sum of electronic and zero-point Energies -1074.839439 Eh
Sum of electronic and thermal Energies -1074.823089 Eh
Sum of electronic and thermal Enthalpies -1074.822145 Eh
Sum of electronic and thermal Free Energies -1074.887460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5879 4.8011 -0.0750 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6772 -86.2558 -86.8371 -2.0747 -2.2411 1.7339

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