GENERAL INFO

Title: 000275573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Cl2N2
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: -1570.41222349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0289 -109.0969 -120.6010 -7.1768 -4.0379 3.2538

JOB |

Energies

Energy Value Units
SCF Done: -1570.41217138 Eh
Zero-point correction 0.247220 Eh
Thermal correction to Energy 0.264412 Eh
Thermal correction to Enthalpy 0.265357 Eh
Thermal correction to Gibbs Free Energy 0.196760 Eh
Sum of electronic and zero-point Energies -1570.164951 Eh
Sum of electronic and thermal Energies -1570.147759 Eh
Sum of electronic and thermal Enthalpies -1570.146815 Eh
Sum of electronic and thermal Free Energies -1570.215411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1706 -108.4840 -121.0709 -7.8232 -0.0672 -2.0480

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