GENERAL INFO

Title: 000155506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 O 7
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: -1487.30730630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3399 0.8854 0.7088 6.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0825 -100.2139 -146.9109 -4.6878 2.5878 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -1487.30729724 Eh
Zero-point correction 0.217064 Eh
Thermal correction to Energy 0.239018 Eh
Thermal correction to Enthalpy 0.239962 Eh
Thermal correction to Gibbs Free Energy 0.160714 Eh
Sum of electronic and zero-point Energies -1487.090233 Eh
Sum of electronic and thermal Energies -1487.068279 Eh
Sum of electronic and thermal Enthalpies -1487.067335 Eh
Sum of electronic and thermal Free Energies -1487.146583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1641 1.4444 -1.1814 6.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8491 -101.4152 -146.3716 7.1322 4.3316 -0.1901

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