GENERAL INFO

Title: 000051377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -2449.21011128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0699 2.9308 0.0001 4.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7388 -128.6459 -132.0011 4.6899 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2449.21014977 Eh
Zero-point correction 0.125206 Eh
Thermal correction to Energy 0.140565 Eh
Thermal correction to Enthalpy 0.141509 Eh
Thermal correction to Gibbs Free Energy 0.080963 Eh
Sum of electronic and zero-point Energies -2449.084943 Eh
Sum of electronic and thermal Energies -2449.069585 Eh
Sum of electronic and thermal Enthalpies -2449.068641 Eh
Sum of electronic and thermal Free Energies -2449.129187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8498 -3.1452 -0.0001 4.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9472 -125.7663 -132.0003 -7.4316 -0.0008 0.0001

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