GENERAL INFO

Title: 000040740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 O 2
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: -1456.77075502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0609 -0.9332 -2.8639 3.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5480 -87.6225 -98.4640 -0.9150 8.0329 -6.7260

JOB |

Energies

Energy Value Units
SCF Done: -1456.77074053 Eh
Zero-point correction 0.175723 Eh
Thermal correction to Energy 0.190209 Eh
Thermal correction to Enthalpy 0.191153 Eh
Thermal correction to Gibbs Free Energy 0.130996 Eh
Sum of electronic and zero-point Energies -1456.595018 Eh
Sum of electronic and thermal Energies -1456.580531 Eh
Sum of electronic and thermal Enthalpies -1456.579587 Eh
Sum of electronic and thermal Free Energies -1456.639744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1665 0.6386 2.9397 3.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4739 -86.3553 -99.4729 -0.2548 -7.2446 -6.3682

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