GENERAL INFO

Title: 000096738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2 N 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: -1718.37849632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0004 0.3591 0.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1508 -126.1753 -134.0159 -29.8133 -0.0257 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1718.37851951 Eh
Zero-point correction 0.210963 Eh
Thermal correction to Energy 0.228869 Eh
Thermal correction to Enthalpy 0.229813 Eh
Thermal correction to Gibbs Free Energy 0.160087 Eh
Sum of electronic and zero-point Energies -1718.167557 Eh
Sum of electronic and thermal Energies -1718.149650 Eh
Sum of electronic and thermal Enthalpies -1718.148706 Eh
Sum of electronic and thermal Free Energies -1718.218432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0001 -0.3588 0.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6148 -122.7087 -133.9874 29.3764 -0.0016 0.0029

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