GENERAL INFO

Title: 000180121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 O 5
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: -1912.89692210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7024 3.0121 -0.8808 3.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4449 -148.7556 -144.0933 14.0870 14.0200 -13.6629

JOB |

Energies

Energy Value Units
SCF Done: -1912.89694301 Eh
Zero-point correction 0.265177 Eh
Thermal correction to Energy 0.288281 Eh
Thermal correction to Enthalpy 0.289225 Eh
Thermal correction to Gibbs Free Energy 0.208264 Eh
Sum of electronic and zero-point Energies -1912.631766 Eh
Sum of electronic and thermal Energies -1912.608662 Eh
Sum of electronic and thermal Enthalpies -1912.607718 Eh
Sum of electronic and thermal Free Energies -1912.688679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4773 1.7731 2.6398 3.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3140 -161.1218 -133.3752 -19.5903 0.6472 2.0066

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