GENERAL INFO

Title: 000251131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl2N2O
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: -1646.83942218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0738 -0.4639 -1.2167 2.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8976 -137.9586 -123.2126 6.3185 7.2663 -11.6411

JOB |

Energies

Energy Value Units
SCF Done: -1646.83937195 Eh
Zero-point correction 0.275411 Eh
Thermal correction to Energy 0.294442 Eh
Thermal correction to Enthalpy 0.295386 Eh
Thermal correction to Gibbs Free Energy 0.225034 Eh
Sum of electronic and zero-point Energies -1646.563961 Eh
Sum of electronic and thermal Energies -1646.544930 Eh
Sum of electronic and thermal Enthalpies -1646.543986 Eh
Sum of electronic and thermal Free Energies -1646.614337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0346 1.0987 0.8047 2.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7856 -145.5069 -116.7169 -8.2750 -2.4992 0.3143

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