GENERAL INFO

Title: 000280871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14Cl2N2
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: -1836.84907549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9764 -0.6638 0.0061 3.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2024 -144.3451 -157.0774 10.9477 -1.5647 9.1742

JOB |

Energies

Energy Value Units
SCF Done: -1836.84905611 Eh
Zero-point correction 0.288107 Eh
Thermal correction to Energy 0.308673 Eh
Thermal correction to Enthalpy 0.309617 Eh
Thermal correction to Gibbs Free Energy 0.235507 Eh
Sum of electronic and zero-point Energies -1836.560949 Eh
Sum of electronic and thermal Energies -1836.540383 Eh
Sum of electronic and thermal Enthalpies -1836.539439 Eh
Sum of electronic and thermal Free Energies -1836.613549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9174 0.8794 0.1398 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4025 -140.9402 -158.5895 8.6262 2.6365 -7.3349

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