GENERAL INFO

Title: 000295185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2O
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: -1644.45556106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7300 3.1289 -0.0006 4.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2614 -115.1188 -130.7306 11.5936 -0.0023 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1644.45543207 Eh
Zero-point correction 0.229476 Eh
Thermal correction to Energy 0.247097 Eh
Thermal correction to Enthalpy 0.248041 Eh
Thermal correction to Gibbs Free Energy 0.181406 Eh
Sum of electronic and zero-point Energies -1644.225956 Eh
Sum of electronic and thermal Energies -1644.208335 Eh
Sum of electronic and thermal Enthalpies -1644.207391 Eh
Sum of electronic and thermal Free Energies -1644.274026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9239 2.9489 0.0000 4.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4434 -114.5862 -130.7284 10.4136 0.0006 0.0003

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