GENERAL INFO

Title: 000230816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClO5
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: -1259.68007067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2219 -0.2503 -1.0295 1.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1549 -95.5484 -108.5445 2.4822 3.8724 3.0298

JOB |

Energies

Energy Value Units
SCF Done: -1259.68001455 Eh
Zero-point correction 0.178554 Eh
Thermal correction to Energy 0.194584 Eh
Thermal correction to Enthalpy 0.195529 Eh
Thermal correction to Gibbs Free Energy 0.133501 Eh
Sum of electronic and zero-point Energies -1259.501461 Eh
Sum of electronic and thermal Energies -1259.485430 Eh
Sum of electronic and thermal Enthalpies -1259.484486 Eh
Sum of electronic and thermal Free Energies -1259.546513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2311 -0.4155 -0.9725 1.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9614 -94.9791 -109.1867 3.2179 3.6562 0.6785

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