GENERAL INFO

Title: 000090430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 4 O 4
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: -2603.11369997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8175 -0.9229 -2.6930 4.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9332 -140.0328 -152.5142 -1.4712 -4.3537 2.4420

JOB |

Energies

Energy Value Units
SCF Done: -2603.11368618 Eh
Zero-point correction 0.197268 Eh
Thermal correction to Energy 0.218069 Eh
Thermal correction to Enthalpy 0.219013 Eh
Thermal correction to Gibbs Free Energy 0.144558 Eh
Sum of electronic and zero-point Energies -2602.916419 Eh
Sum of electronic and thermal Energies -2602.895618 Eh
Sum of electronic and thermal Enthalpies -2602.894673 Eh
Sum of electronic and thermal Free Energies -2602.969128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9072 1.6774 -2.1852 4.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7619 -140.3088 -152.5500 -3.3776 4.6524 3.1054

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