GENERAL INFO

Title: 000056237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 O 6
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: -1528.68061563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5980 -2.4108 0.0682 2.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7659 -131.3099 -147.0778 9.2524 14.7135 4.3587

JOB |

Energies

Energy Value Units
SCF Done: -1528.68070413 Eh
Zero-point correction 0.277393 Eh
Thermal correction to Energy 0.301334 Eh
Thermal correction to Enthalpy 0.302278 Eh
Thermal correction to Gibbs Free Energy 0.222325 Eh
Sum of electronic and zero-point Energies -1528.403311 Eh
Sum of electronic and thermal Energies -1528.379370 Eh
Sum of electronic and thermal Enthalpies -1528.378426 Eh
Sum of electronic and thermal Free Energies -1528.458379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5769 1.3099 -0.0987 2.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1122 -120.3718 -146.3157 -9.1973 -11.1402 11.6284

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